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NCID-ZINC04773088

 MMsINC code: MMs02403246
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1cc(C(C)C)c(N(C)C)cc1
InChI:   InChI=1/C11H17NO/c1-8(2)10-7-9(13)5-6-11(10)12(3)4/h5-8,13H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.14125  SlogP: 2.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288657  Sterimol/B1: 2.3763  Sterimol/B2: 2.61051  Sterimol/B3: 4.86798
  Sterimol/B4: 6.76328  Sterimol/L: 9.01414 
 
 Surface and Volume Properties
  Accessible surface: 395.946  Positive charged surface: 301.034  Negative charged surface: 94.9118  Volume: 198.75
  Hydrophobic surface: 304.628  Hydrophilic surface: 91.318
 
 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.