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PUBCHEM-ZINC06174844

 MMsINC code: MMs03580892
Type: Neutral
Formula: C25H27NO4
SMILES:   O(C)c1c(cccc1OC)C(N1CCC(CC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO4/c1-29-22-12-6-11-21(24(22)30-2)23(26-15-13-18(14-16-26)25(27)28)20-10-5-8-17-7-3-4-9-19(17)20/h3-12,18,23H,13-16H2,1-2H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -5.30757  SlogP: 4.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24597  Sterimol/B1: 2.38714  Sterimol/B2: 4.28852  Sterimol/B3: 5.4372
  Sterimol/B4: 11.8208  Sterimol/L: 15.3165 
 
 Surface and Volume Properties
  Accessible surface: 651.46  Positive charged surface: 444.763  Negative charged surface: 199.148  Volume: 396
  Hydrophobic surface: 553.96  Hydrophilic surface: 97.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.