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PUBCHEM-ZINC02589218

 MMsINC code: MMs02905134
Type: Neutral
Formula: C17H27NO
SMILES:   OC1(CC(N(CC1C)CCCC)C)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-4-5-11-18-13-14(2)17(19,12-15(18)3)16-9-7-6-8-10-16/h6-10,14-15,19H,4-5,11-13H2,1-3H3/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.17935  SlogP: 3.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875201  Sterimol/B1: 2.89146  Sterimol/B2: 3.24127  Sterimol/B3: 4.21352
  Sterimol/B4: 6.1518  Sterimol/L: 16.3936 
 
 Surface and Volume Properties
  Accessible surface: 516.057  Positive charged surface: 366.269  Negative charged surface: 149.788  Volume: 287.625
  Hydrophobic surface: 443.46  Hydrophilic surface: 72.597
 
 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


MMs02905135
PUBCHEM-ZINC02589218