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CHEMBRIDGE-ZINC00467181

 MMsINC code: MMs00625252
Type: Neutral
Formula: C14H15ClN2O4
SMILES:   Clc1cc(ccc1O)C1NC(=O)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C14H15ClN2O4/c1-7-11(13(19)21-3)12(16-14(20)17(7)2)8-4-5-10(18)9(15)6-8/h4-6,12,18H,1-3H3,(H,16,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.737 g/mol  logS: -2.78391  SlogP: 2.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156973  Sterimol/B1: 3.45058  Sterimol/B2: 4.51674  Sterimol/B3: 4.62105
  Sterimol/B4: 6.43465  Sterimol/L: 12.7003 
 
 Surface and Volume Properties
  Accessible surface: 503.556  Positive charged surface: 322.623  Negative charged surface: 180.933  Volume: 268.75
  Hydrophobic surface: 374.742  Hydrophilic surface: 128.814
 
 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: no related molecules available.