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ENAMINE-ZINC03458154

 MMsINC code: MMs01455439
Type: Neutral
Formula: C21H29NO3
SMILES:   O(C(=O)CCC1CCCCC1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H29NO3/c23-20(15-25-21(24)14-13-16-7-2-1-3-8-16)22-19-12-6-10-17-9-4-5-11-18(17)19/h4-5,9,11,16,19H,1-3,6-8,10,12-15H2,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -6.03845  SlogP: 4.17937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233779  Sterimol/B1: 2.50278  Sterimol/B2: 2.63958  Sterimol/B3: 3.90108
  Sterimol/B4: 7.46821  Sterimol/L: 19.88 
 
 Surface and Volume Properties
  Accessible surface: 651.867  Positive charged surface: 467.106  Negative charged surface: 184.761  Volume: 352.125
  Hydrophobic surface: 573.697  Hydrophilic surface: 78.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.