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CHEMBRIDGE-ZINC02973832

 MMsINC code: MMs00744239
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C(=O)C1NC(CCC1)C)Cc1ccccc1
InChI:   InChI=1/C14H19NO2/c1-11-6-5-9-13(15-11)14(16)17-10-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.61491  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642115  Sterimol/B1: 2.52657  Sterimol/B2: 3.16918  Sterimol/B3: 3.66454
  Sterimol/B4: 5.7476  Sterimol/L: 15.5645 
 
 Surface and Volume Properties
  Accessible surface: 493.063  Positive charged surface: 330.346  Negative charged surface: 162.717  Volume: 242.875
  Hydrophobic surface: 418.163  Hydrophilic surface: 74.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00744240
CHEMBRIDGE-ZINC02973832