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ENAMINE-ZINC04988784

 MMsINC code: MMs01573028
Type: Neutral
Formula: C25H29NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C25H29NO5/c1-17(24(27)26-23-10-4-7-18-6-2-3-9-22(18)23)31-25(28)19-11-13-20(14-12-19)30-16-21-8-5-15-29-21/h2-3,6,9,11-14,17,21,23H,4-5,7-8,10,15-16H2,1H3,(H,26,27)/t17-,21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -5.68055  SlogP: 4.07897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493323  Sterimol/B1: 2.24873  Sterimol/B2: 3.43366  Sterimol/B3: 4.73693
  Sterimol/B4: 8.95074  Sterimol/L: 21.4051 
 
 Surface and Volume Properties
  Accessible surface: 750.825  Positive charged surface: 503.97  Negative charged surface: 246.855  Volume: 416.375
  Hydrophobic surface: 652.894  Hydrophilic surface: 97.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.