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PUBCHEM-ZINC06500032

 MMsINC code: MMs03769475
Type: Neutral
Formula: C26H31NO4
SMILES:   OC1CC2=CCC3C4C\C(=C/c5ccc([N+](=O)[O-])cc5)\C(=O)C4(CCC3C2(C
C1)C)C
InChI:   InChI=1/C26H31NO4/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(7-4-16)27(30)31/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/b17-13-/t20-,21+,22-,23-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -6.38269  SlogP: 5.4809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493878  Sterimol/B1: 2.38262  Sterimol/B2: 2.88494  Sterimol/B3: 4.72224
  Sterimol/B4: 5.70095  Sterimol/L: 20.7475 
 
 Surface and Volume Properties
  Accessible surface: 644.991  Positive charged surface: 392.164  Negative charged surface: 252.827  Volume: 403.875
  Hydrophobic surface: 458.328  Hydrophilic surface: 186.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.