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CHEMBLOCK-ZINC02493497

 MMsINC code: MMs00532317
Type: Ionized
Formula: C10H14NO2-
SMILES:   O=C([O-])C(n1cccc1)CCCC
InChI:   InChI=1/C10H15NO2/c1-2-3-6-9(10(12)13)11-7-4-5-8-11/h4-5,7-9H,2-3,6H2,1H3,(H,12,13)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.53782  SlogP: 1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123503  Sterimol/B1: 2.93181  Sterimol/B2: 3.54741  Sterimol/B3: 3.6187
  Sterimol/B4: 5.16009  Sterimol/L: 12.8395 
 
 Surface and Volume Properties
  Accessible surface: 405.544  Positive charged surface: 235.621  Negative charged surface: 169.924  Volume: 188.875
  Hydrophobic surface: 277.457  Hydrophilic surface: 128.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00532316
CHEMBLOCK-ZINC02493497