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PUBCHEM-ZINC03018340

 MMsINC code: MMs02980663
Type: Ionized
Formula: C10H17ClNO3-
SMILES:   ClCCCC(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C10H18ClNO3/c1-3-7(2)9(10(14)15)12-8(13)5-4-6-11/h7,9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=21.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.703 g/mol  logS: -2.11434  SlogP: 0.2862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120319  Sterimol/B1: 2.48495  Sterimol/B2: 3.26883  Sterimol/B3: 3.49657
  Sterimol/B4: 7.38136  Sterimol/L: 13.5978 
 
 Surface and Volume Properties
  Accessible surface: 459.111  Positive charged surface: 261.874  Negative charged surface: 197.236  Volume: 223.5
  Hydrophobic surface: 240.803  Hydrophilic surface: 218.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02980662
PUBCHEM-ZINC03018340