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PUBCHEM-ZINC06594226

 MMsINC code: MMs03812638
Type: Ionized
Formula: C15H24NO4-
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(=O)[O-])CC
InChI:   InChI=1/C15H25NO4/c1-2-16(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)15(18)19/h11-13H,2-10H2,1H3,(H,18,19)/p-1/t11-,12+,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -2.03142  SlogP: 0.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12528  Sterimol/B1: 2.28233  Sterimol/B2: 3.51182  Sterimol/B3: 3.87612
  Sterimol/B4: 7.92192  Sterimol/L: 13.0883 
 
 Surface and Volume Properties
  Accessible surface: 504.49  Positive charged surface: 367.12  Negative charged surface: 137.37  Volume: 284.25
  Hydrophobic surface: 388.422  Hydrophilic surface: 116.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03812637
PUBCHEM-ZINC06594226