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NCID-ZINC00337377

 MMsINC code: MMs02214221
Type: Neutral
Formula: C8H11NO2
SMILES:   O(C(=O)c1[nH]c(cc1)C)CC
InChI:   InChI=1/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -1.00335  SlogP: 1.49982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238622  Sterimol/B1: 2.37506  Sterimol/B2: 2.51156  Sterimol/B3: 2.72102
  Sterimol/B4: 5.29438  Sterimol/L: 12.455 
 
 Surface and Volume Properties
  Accessible surface: 371.565  Positive charged surface: 238.418  Negative charged surface: 133.147  Volume: 157
  Hydrophobic surface: 272.139  Hydrophilic surface: 99.426
 
 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.