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CHEMBRIDGE-ZINC00463103

 MMsINC code: MMs00623689
Type: Ionized
Formula: C12H20NO3-
SMILES:   O=C(NC1CCCCC1)CC(CC(=O)[O-])C
InChI:   InChI=1/C12H21NO3/c1-9(8-12(15)16)7-11(14)13-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=7.80587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.97137  SlogP: 0.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698986  Sterimol/B1: 2.18715  Sterimol/B2: 2.68757  Sterimol/B3: 4.17188
  Sterimol/B4: 4.81669  Sterimol/L: 15.7161 
 
 Surface and Volume Properties
  Accessible surface: 473.884  Positive charged surface: 328.353  Negative charged surface: 145.531  Volume: 231.25
  Hydrophobic surface: 328.527  Hydrophilic surface: 145.357
 
 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:


MMs00623688
CHEMBRIDGE-ZINC00463103