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PUBCHEM-ZINC03018338

 MMsINC code: MMs02980659
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3601 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: 0.0983806  Sterimol/B1: 2.36044  Sterimol/B2: 3.1462  Sterimol/B3: 3.69034
  Sterimol/B4: 6.60338  Sterimol/L: 14.6332 
 
 Surface and Volume Properties
  Accessible surface: 462.654  Positive charged surface: 266.216  Negative charged surface: 196.437  Volume: 224
  Hydrophobic surface: 244.242  Hydrophilic surface: 218.412
 
 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:


MMs02980658
PUBCHEM-ZINC03018338