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PUBCHEM-ZINC02922213

 MMsINC code: MMs02960050
Type: Neutral
Formula: C15H20ClNO3
SMILES:   Clc1ccc(cc1)C(=O)CCNC(C(CC)C)C(O)=O
InChI:   InChI=1/C15H20ClNO3/c1-3-10(2)14(15(19)20)17-9-8-13(18)11-4-6-12(16)7-5-11/h4-7,10,14,17H,3,8-9H2,1-2H3,(H,19,20)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.782 g/mol  logS: -3.31475  SlogP: 3.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742176  Sterimol/B1: 2.33399  Sterimol/B2: 2.55688  Sterimol/B3: 4.49419
  Sterimol/B4: 7.34744  Sterimol/L: 16.991 
 
 Surface and Volume Properties
  Accessible surface: 552.085  Positive charged surface: 306.556  Negative charged surface: 245.529  Volume: 285.25
  Hydrophobic surface: 397.416  Hydrophilic surface: 154.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.