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CHEMBRIDGE-ZINC02839035

 MMsINC code: MMs00723817
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CCNC(CO)C)c1ccc(cc1C)C
InChI:   InChI=1/C13H21NO2/c1-10-4-5-13(11(2)8-10)16-7-6-14-12(3)9-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.96126  SlogP: 1.65264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759419  Sterimol/B1: 3.45354  Sterimol/B2: 3.68041  Sterimol/B3: 3.94166
  Sterimol/B4: 4.72183  Sterimol/L: 14.9991 
 
 Surface and Volume Properties
  Accessible surface: 494.015  Positive charged surface: 359.035  Negative charged surface: 134.98  Volume: 243
  Hydrophobic surface: 421.901  Hydrophilic surface: 72.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00723818
CHEMBRIDGE-ZINC02839035