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APOLLO-ZINC01690014

 MMsINC code: MMs00049812
Type: Ionized
Formula: C7H11ClNO3-
SMILES:   ClCC(=O)NC(CCC)C(=O)[O-]
InChI:   InChI=1/C7H12ClNO3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.622 g/mol  logS: -1.82888  SlogP: -0.74  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143868  Sterimol/B1: 2.95084  Sterimol/B2: 3.2414  Sterimol/B3: 3.59234
  Sterimol/B4: 6.56722  Sterimol/L: 10.4597 
 
 Surface and Volume Properties
  Accessible surface: 380.384  Positive charged surface: 197.432  Negative charged surface: 182.951  Volume: 171
  Hydrophobic surface: 170.355  Hydrophilic surface: 210.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00049811
APOLLO-ZINC01690014