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PUBCHEM-ZINC06795503

 MMsINC code: MMs03862957
Type: Neutral
Formula: C17H21NO
SMILES:   O(CC(N1CCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H21NO/c1-14(18-10-4-5-11-18)13-19-17-9-8-15-6-2-3-7-16(15)12-17/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.09062  SlogP: 3.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115039  Sterimol/B1: 1.97722  Sterimol/B2: 2.43643  Sterimol/B3: 5.4366
  Sterimol/B4: 5.76877  Sterimol/L: 16.0179 
 
 Surface and Volume Properties
  Accessible surface: 514.224  Positive charged surface: 342.574  Negative charged surface: 161.659  Volume: 276.5
  Hydrophobic surface: 492.712  Hydrophilic surface: 21.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03862958
PUBCHEM-ZINC06795503