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PUBCHEM-ZINC03704291

 MMsINC code: MMs03050455
Type: Neutral
Formula: C11H15NO
SMILES:   Oc1cc(ccc1)C1NCC(C1)C
InChI:   InChI=1/C11H15NO/c1-8-5-11(12-7-8)9-3-2-4-10(13)6-9/h2-4,6,8,11-13H,5,7H2,1H3/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.51758  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088388  Sterimol/B1: 2.48974  Sterimol/B2: 2.78332  Sterimol/B3: 3.70125
  Sterimol/B4: 4.77154  Sterimol/L: 12.3763 
 
 Surface and Volume Properties
  Accessible surface: 392.267  Positive charged surface: 271.532  Negative charged surface: 120.735  Volume: 188.125
  Hydrophobic surface: 299.922  Hydrophilic surface: 92.345
 
 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


MMs03050456
PUBCHEM-ZINC03704291