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PUBCHEM-ZINC03705468

 MMsINC code: MMs03051277
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1ccc(cc1C(C)C)C(N)C
InChI:   InChI=1/C12H19NO/c1-8(2)11-7-10(9(3)13)5-6-12(11)14-4/h5-9H,13H2,1-4H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.6183  SlogP: 2.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173242  Sterimol/B1: 2.18251  Sterimol/B2: 2.39601  Sterimol/B3: 4.84602
  Sterimol/B4: 7.10867  Sterimol/L: 11.1217 
 
 Surface and Volume Properties
  Accessible surface: 440.319  Positive charged surface: 340.13  Negative charged surface: 100.189  Volume: 216.875
  Hydrophobic surface: 321.107  Hydrophilic surface: 119.212
 
 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


MMs03051278
PUBCHEM-ZINC03705468