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PUBCHEM-ZINC06031857

 MMsINC code: MMs03504493
Type: Neutral
Formula: C16H23NO
SMILES:   Oc1cc(ccc1)C12CCCC(N(CC1)C)C2C
InChI:   InChI=1/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3/t12-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.52672  SlogP: 3.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216682  Sterimol/B1: 2.46773  Sterimol/B2: 3.42115  Sterimol/B3: 4.51606
  Sterimol/B4: 5.80409  Sterimol/L: 12.7868 
 
 Surface and Volume Properties
  Accessible surface: 453.675  Positive charged surface: 345.628  Negative charged surface: 108.047  Volume: 262
  Hydrophobic surface: 385.281  Hydrophilic surface: 68.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03504494
PUBCHEM-ZINC06031857