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PUBCHEM-ZINC06564289

 MMsINC code: MMs03798461
Type: Neutral
Formula: C14H19ClN2O3
SMILES:   Clc1ccc(cc1)CCNC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C14H19ClN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.77 g/mol  logS: -2.89458  SlogP: 2.29087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455352  Sterimol/B1: 2.44633  Sterimol/B2: 3.28629  Sterimol/B3: 3.41104
  Sterimol/B4: 6.16963  Sterimol/L: 17.527 
 
 Surface and Volume Properties
  Accessible surface: 541.542  Positive charged surface: 317.827  Negative charged surface: 223.714  Volume: 277.125
  Hydrophobic surface: 371.07  Hydrophilic surface: 170.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03798462
PUBCHEM-ZINC06564289