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APOLLO-ZINC01456919

 MMsINC code: MMs00049248
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(NC1CC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C11H17NO3/c13-10(12-7-5-6-7)8-3-1-2-4-9(8)11(14)15/h7-9H,1-6H2,(H,12,13)(H,14,15)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=1.95384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.66756  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139106  Sterimol/B1: 2.4272  Sterimol/B2: 2.93677  Sterimol/B3: 3.76151
  Sterimol/B4: 6.60223  Sterimol/L: 11.5637 
 
 Surface and Volume Properties
  Accessible surface: 412.124  Positive charged surface: 279.17  Negative charged surface: 132.955  Volume: 203.875
  Hydrophobic surface: 282.285  Hydrophilic surface: 129.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00049247
APOLLO-ZINC01456919