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OTAVA-ZINC01938846

 MMsINC code: MMs02570623
Type: Neutral
Formula: C25H25NO4
SMILES:   O(C(C(OCc1ccccc1)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C25H25NO4/c1-3-20-11-7-8-12-23(20)26-24(27)21-13-15-22(16-14-21)30-18(2)25(28)29-17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -6.58422  SlogP: 5.27837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291602  Sterimol/B1: 2.56142  Sterimol/B2: 2.56463  Sterimol/B3: 5.24196
  Sterimol/B4: 7.42883  Sterimol/L: 22.6848 
 
 Surface and Volume Properties
  Accessible surface: 739.524  Positive charged surface: 422.786  Negative charged surface: 316.738  Volume: 403.125
  Hydrophobic surface: 623.486  Hydrophilic surface: 116.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.