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PEAKDALE-ZINC01739638

 MMsINC code: MMs02614650
Type: Ionized
Formula: C12H20NO4-
SMILES:   O(CCNC(=O)CC1(CCCC1)CC(=O)[O-])C
InChI:   InChI=1/C12H21NO4/c1-17-7-6-13-10(14)8-12(9-11(15)16)4-2-3-5-12/h2-9H2,1H3,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=18.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -2.08649  SlogP: -0.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11523  Sterimol/B1: 2.55822  Sterimol/B2: 4.42893  Sterimol/B3: 4.67426
  Sterimol/B4: 4.75454  Sterimol/L: 14.0602 
 
 Surface and Volume Properties
  Accessible surface: 463.963  Positive charged surface: 349.105  Negative charged surface: 114.858  Volume: 239.125
  Hydrophobic surface: 358.202  Hydrophilic surface: 105.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02614649
PEAKDALE-ZINC01739638