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APOLLO-ZINC00158642

MMsINC code: MMs00045012

Type: Neutral
Formula: C14H19NO3
SMILES:   O(Cc1ccccc1)C(=O)N1CCC(CC1)CO
InChI:   InChI=1/C14H19NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -1.92801  SlogP: 2.2939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750768  Sterimol/B1: 2.85251  Sterimol/B2: 3.35099  Sterimol/B3: 3.80074
  Sterimol/B4: 5.69704  Sterimol/L: 15.0106 
 
 Surface and Volume Properties
  Accessible surface: 505.531  Positive charged surface: 363.667  Negative charged surface: 141.864  Volume: 249.75
  Hydrophobic surface: 416.271  Hydrophilic surface: 89.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.