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PUBCHEM-ZINC03704289

 MMsINC code: MMs03050451
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)=33.6904 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: 0.133639  Sterimol/B1: 2.33204  Sterimol/B2: 3.84664  Sterimol/B3: 4.0226
  Sterimol/B4: 4.84865  Sterimol/L: 12.1702 
 
 Surface and Volume Properties
  Accessible surface: 391.644  Positive charged surface: 279.475  Negative charged surface: 112.169  Volume: 189
  Hydrophobic surface: 292.313  Hydrophilic surface: 99.331
 
 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


MMs03050452
PUBCHEM-ZINC03704289