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FDA-ZINC00002276

 MMsINC code: MMs01724951
Type: Neutral
Formula: C14H22ClNO2
SMILES:   Clc1ccc(cc1OCC(O)CNC(C)(C)C)C
InChI:   InChI=1/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.788 g/mol  logS: -3.1895  SlogP: 2.77622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501857  Sterimol/B1: 2.05046  Sterimol/B2: 3.33391  Sterimol/B3: 3.88446
  Sterimol/B4: 7.93086  Sterimol/L: 15.9284 
 
 Surface and Volume Properties
  Accessible surface: 539.466  Positive charged surface: 327.584  Negative charged surface: 211.882  Volume: 274.125
  Hydrophobic surface: 434.127  Hydrophilic surface: 105.339
 
 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


MMs01724952
FDA-ZINC00002276