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PUBCHEM-ZINC06487630

 MMsINC code: MMs03762475
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1cc(ccc1)C(C(NC)C)C
InChI:   InChI=1/C11H17NO/c1-8(9(2)12-3)10-5-4-6-11(13)7-10/h4-9,12-13H,1-3H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.35388  SlogP: 2.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194352  Sterimol/B1: 1.99494  Sterimol/B2: 2.40552  Sterimol/B3: 4.97452
  Sterimol/B4: 5.63236  Sterimol/L: 12.295 
 
 Surface and Volume Properties
  Accessible surface: 402.227  Positive charged surface: 285.687  Negative charged surface: 116.54  Volume: 196.75
  Hydrophobic surface: 299.051  Hydrophilic surface: 103.176
 
 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


MMs03762476
PUBCHEM-ZINC06487630