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CHEMBRIDGE-ZINC02839281

 MMsINC code: MMs00723924
Type: Ionized
Formula: C11H20NO3-
SMILES:   O=C(NC(CCCCCC)CC(=O)[O-])C
InChI:   InChI=1/C11H21NO3/c1-3-4-5-6-7-10(8-11(14)15)12-9(2)13/h10H,3-8H2,1-2H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.80283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -2.49854  SlogP: 0.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556907  Sterimol/B1: 2.37276  Sterimol/B2: 3.36008  Sterimol/B3: 4.99856
  Sterimol/B4: 5.03673  Sterimol/L: 14.5967 
 
 Surface and Volume Properties
  Accessible surface: 474.85  Positive charged surface: 328.791  Negative charged surface: 146.059  Volume: 222
  Hydrophobic surface: 335.061  Hydrophilic surface: 139.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00723923
CHEMBRIDGE-ZINC02839281