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ENAMINE-ZINC07057540

 MMsINC code: MMs01721213
Type: Neutral
Formula: C23H27NO5
SMILES:   O(C(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C23H27NO5/c1-5-20(25)16-7-13-19(14-8-16)29-23(27)21(15(3)4)24-22(26)17-9-11-18(12-10-17)28-6-2/h7-15,21H,5-6H2,1-4H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.29389  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047749  Sterimol/B1: 3.29879  Sterimol/B2: 3.85061  Sterimol/B3: 4.29517
  Sterimol/B4: 8.94642  Sterimol/L: 21.4115 
 
 Surface and Volume Properties
  Accessible surface: 720.468  Positive charged surface: 449.301  Negative charged surface: 271.167  Volume: 391.75
  Hydrophobic surface: 552.55  Hydrophilic surface: 167.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.