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PUBCHEM-ZINC05430998

 MMsINC code: MMs03267887
Type: Neutral
Formula: C8H11NO2
SMILES:   o1cccc1C(=O)NCCC
InChI:   InChI=1/C8H11NO2/c1-2-5-9-8(10)7-4-3-6-11-7/h3-4,6H,2,5H2,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=7.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -1.81156  SlogP: 1.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216653  Sterimol/B1: 2.37466  Sterimol/B2: 2.37616  Sterimol/B3: 3.58314
  Sterimol/B4: 3.78604  Sterimol/L: 13.1757 
 
 Surface and Volume Properties
  Accessible surface: 367.014  Positive charged surface: 226.987  Negative charged surface: 140.026  Volume: 158.125
  Hydrophobic surface: 282.277  Hydrophilic surface: 84.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.