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OAKWOOD-ZINC02510770

 MMsINC code: MMs02543865
Type: Neutral
Formula: C31H27NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)
=O
InChI:   InChI=1/C31H27NO5/c33-30(34)18-29(22-14-16-23(17-15-22)36-19-21-8-2-1-3-9-21)32-31(35)37-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.559 g/mol  logS: -7.55658  SlogP: 6.682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801491  Sterimol/B1: 2.77941  Sterimol/B2: 4.97521  Sterimol/B3: 6.28429
  Sterimol/B4: 9.12361  Sterimol/L: 24.1298 
 
 Surface and Volume Properties
  Accessible surface: 831.891  Positive charged surface: 473.636  Negative charged surface: 349.18  Volume: 478.25
  Hydrophobic surface: 697.492  Hydrophilic surface: 134.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02543866
OAKWOOD-ZINC02510770