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PUBCHEM-ZINC03705393

 MMsINC code: MMs03051199
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1cc(C)c(cc1C(N)C)C
InChI:   InChI=1/C11H17NO/c1-7-5-10(9(3)12)11(13-4)6-8(7)2/h5-6,9H,12H2,1-4H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.37523  SlogP: 2.42724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879241  Sterimol/B1: 2.35806  Sterimol/B2: 2.95412  Sterimol/B3: 3.11682
  Sterimol/B4: 7.70707  Sterimol/L: 10.8289 
 
 Surface and Volume Properties
  Accessible surface: 406.915  Positive charged surface: 294.65  Negative charged surface: 112.265  Volume: 197.75
  Hydrophobic surface: 331.463  Hydrophilic surface: 75.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03051200
PUBCHEM-ZINC03705393