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NCID-ZINC05811932

 MMsINC code: MMs02501173
Type: Neutral
Formula: C29H25NO4
SMILES:   O1c2c(ccc(OC)c2)C(c2c1cc(O)cc2)c1ccccc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C29H25NO4/c1-18(19-8-4-3-5-9-19)30-29(32)23-11-7-6-10-22(23)28-24-14-12-20(31)16-26(24)34-27-17-21(33-2)13-15-25(27)28/h3-18,28,31H,1-2H3,(H,30,32)/t18-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.522 g/mol  logS: -7.30889  SlogP: 6.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188719  Sterimol/B1: 3.16956  Sterimol/B2: 3.40334  Sterimol/B3: 6.97135
  Sterimol/B4: 11.1918  Sterimol/L: 16.3914 
 
 Surface and Volume Properties
  Accessible surface: 738.322  Positive charged surface: 444.393  Negative charged surface: 293.929  Volume: 440.125
  Hydrophobic surface: 645.755  Hydrophilic surface: 92.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.