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PUBCHEM-ZINC03194632

 MMsINC code: MMs03006950
Type: Ionized
Formula: C12H20NO3-
SMILES:   O=C(N1C(CCCC1C)C)CCCC(=O)[O-]
InChI:   InChI=1/C12H21NO3/c1-9-5-3-6-10(2)13(9)11(14)7-4-8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/p-1/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.28759  SlogP: 0.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107416  Sterimol/B1: 1.969  Sterimol/B2: 3.18713  Sterimol/B3: 3.88506
  Sterimol/B4: 6.95116  Sterimol/L: 13.885 
 
 Surface and Volume Properties
  Accessible surface: 460.195  Positive charged surface: 316.705  Negative charged surface: 143.49  Volume: 233.25
  Hydrophobic surface: 306.333  Hydrophilic surface: 153.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03006949
PUBCHEM-ZINC03194632