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PUBCHEM-ZINC03591018

 MMsINC code: MMs03018023
Type: Neutral
Formula: C10H15NO
SMILES:   Oc1cc(ccc1)C(N(C)C)C
InChI:   InChI=1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.22159  SlogP: 2.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223658  Sterimol/B1: 2.36685  Sterimol/B2: 2.71951  Sterimol/B3: 4.26182
  Sterimol/B4: 5.69283  Sterimol/L: 10.9574 
 
 Surface and Volume Properties
  Accessible surface: 380.518  Positive charged surface: 287.961  Negative charged surface: 92.5574  Volume: 180
  Hydrophobic surface: 308.838  Hydrophilic surface: 71.68
 
 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


MMs03018024
PUBCHEM-ZINC03591018