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NCID-ZINC00000381

 MMsINC code: MMs02212601
Type: Neutral
Formula: C13H19NO2
SMILES:   O=C(NO)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -3.72321  SlogP: 2.49397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883872  Sterimol/B1: 2.04045  Sterimol/B2: 3.55884  Sterimol/B3: 3.64157
  Sterimol/B4: 5.33966  Sterimol/L: 15.2287 
 
 Surface and Volume Properties
  Accessible surface: 463.436  Positive charged surface: 300.367  Negative charged surface: 163.069  Volume: 233.375
  Hydrophobic surface: 290.853  Hydrophilic surface: 172.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.