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PUBCHEM-ZINC02002650

 MMsINC code: MMs02844455
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(NC(C)C)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-9(2)13-10(3)12(14)11-7-5-4-6-8-11/h4-10,12-14H,1-3H3/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.90447  SlogP: 2.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875075  Sterimol/B1: 2.97228  Sterimol/B2: 3.37074  Sterimol/B3: 3.77572
  Sterimol/B4: 4.54198  Sterimol/L: 13.2969 
 
 Surface and Volume Properties
  Accessible surface: 428.282  Positive charged surface: 269.166  Negative charged surface: 159.116  Volume: 217.5
  Hydrophobic surface: 324.624  Hydrophilic surface: 103.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02844456
PUBCHEM-ZINC02002650