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ENAMINE-ZINC05785840

 MMsINC code: MMs01638352
Type: Neutral
Formula: C25H31NO5
SMILES:   O(CCOc1ccccc1)c1ccccc1C(OCC(=O)NC1CCCCCCC1)=O
InChI:   InChI=1/C25H31NO5/c27-24(26-20-11-5-2-1-3-6-12-20)19-31-25(28)22-15-9-10-16-23(22)30-18-17-29-21-13-7-4-8-14-21/h4,7-10,13-16,20H,1-3,5-6,11-12,17-19H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -6.33586  SlogP: 4.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04196  Sterimol/B1: 2.4937  Sterimol/B2: 3.76056  Sterimol/B3: 4.27267
  Sterimol/B4: 11.8812  Sterimol/L: 19.3751 
 
 Surface and Volume Properties
  Accessible surface: 772.545  Positive charged surface: 519.709  Negative charged surface: 252.836  Volume: 421.625
  Hydrophobic surface: 694.83  Hydrophilic surface: 77.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.