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PUBCHEM-ZINC05051245

 MMsINC code: MMs03194182
Type: Neutral
Formula: C18H23NO2
SMILES:   O(CC(O)CNC1CCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H23NO2/c20-17(12-19-16-7-3-4-8-16)13-21-18-10-9-14-5-1-2-6-15(14)11-18/h1-2,5-6,9-11,16-17,19-20H,3-4,7-8,12-13H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.83346  SlogP: 3.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252224  Sterimol/B1: 3.40771  Sterimol/B2: 3.56656  Sterimol/B3: 3.58777
  Sterimol/B4: 4.54507  Sterimol/L: 19.1966 
 
 Surface and Volume Properties
  Accessible surface: 583.807  Positive charged surface: 385.774  Negative charged surface: 186.962  Volume: 298.375
  Hydrophobic surface: 524.072  Hydrophilic surface: 59.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03194183
PUBCHEM-ZINC05051245