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CHEMBRIDGE-ZINC02818381

 MMsINC code: MMs00718330
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)c1ccc(cc1)C)CCCN(C)C
InChI:   InChI=1/C13H19NO2/c1-11-5-7-12(8-6-11)13(15)16-10-4-9-14(2)3/h5-8H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.34019  SlogP: 2.10352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021743  Sterimol/B1: 2.7768  Sterimol/B2: 2.81321  Sterimol/B3: 3.24943
  Sterimol/B4: 5.05582  Sterimol/L: 16.915 
 
 Surface and Volume Properties
  Accessible surface: 499.524  Positive charged surface: 372.147  Negative charged surface: 127.378  Volume: 237.875
  Hydrophobic surface: 458.63  Hydrophilic surface: 40.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00718331
CHEMBRIDGE-ZINC02818381