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CHEMBLOCK-ZINC04550502

 MMsINC code: MMs00556379
Type: Ionized
Formula: C11H18NO3-
SMILES:   O=C(NCC(=O)[O-])C1CCC(CC1)CC
InChI:   InChI=1/C11H19NO3/c1-2-8-3-5-9(6-4-8)11(15)12-7-10(13)14/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)/p-1/t8-,9-

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Potential Energy
Epot(MMFF94)=20.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.90436  SlogP: 0.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624649  Sterimol/B1: 2.57563  Sterimol/B2: 2.70561  Sterimol/B3: 3.35718
  Sterimol/B4: 5.30826  Sterimol/L: 15.1932 
 
 Surface and Volume Properties
  Accessible surface: 442.769  Positive charged surface: 302.744  Negative charged surface: 140.025  Volume: 214.75
  Hydrophobic surface: 290.596  Hydrophilic surface: 152.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00556378
CHEMBLOCK-ZINC04550502