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IFLAB-ZINC01405704

 MMsINC code: MMs01984355
Type: Ionized
Formula: C8H12NO4-
SMILES:   O(C(=O)N1CCC(CC1)C(=O)[O-])C
InChI:   InChI=1/C8H13NO4/c1-13-8(12)9-4-2-6(3-5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-1.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.29909  SlogP: -0.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110934  Sterimol/B1: 2.85022  Sterimol/B2: 3.3045  Sterimol/B3: 3.79686
  Sterimol/B4: 4.28567  Sterimol/L: 11.8025 
 
 Surface and Volume Properties
  Accessible surface: 373.786  Positive charged surface: 273.841  Negative charged surface: 99.9454  Volume: 168.75
  Hydrophobic surface: 251.143  Hydrophilic surface: 122.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01984354
IFLAB-ZINC01405704