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PUBCHEM-ZINC03705331

 MMsINC code: MMs03051161
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1cc(C)c(cc1)C(N)C
InChI:   InChI=1/C10H15NO/c1-7-6-9(12-3)4-5-10(7)8(2)11/h4-6,8H,11H2,1-3H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.90131  SlogP: 2.11882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941171  Sterimol/B1: 2.33411  Sterimol/B2: 2.69729  Sterimol/B3: 3.58625
  Sterimol/B4: 6.1248  Sterimol/L: 12.0646 
 
 Surface and Volume Properties
  Accessible surface: 382.149  Positive charged surface: 278.04  Negative charged surface: 104.109  Volume: 181.75
  Hydrophobic surface: 297.097  Hydrophilic surface: 85.052
 
 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


MMs03051162
PUBCHEM-ZINC03705331