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PUBCHEM-ZINC03622270

 MMsINC code: MMs03024610
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(CC)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C17H29NO2/c1-6-14(5)18-10-15(19)11-20-17-9-13(4)7-8-16(17)12(2)3/h7-9,12,14-15,18-19H,6,10-11H2,1-5H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.52068  SlogP: 3.24622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734042  Sterimol/B1: 2.0705  Sterimol/B2: 4.36442  Sterimol/B3: 5.52996
  Sterimol/B4: 6.58103  Sterimol/L: 15.7328 
 
 Surface and Volume Properties
  Accessible surface: 596.483  Positive charged surface: 426.535  Negative charged surface: 169.948  Volume: 311.75
  Hydrophobic surface: 469.371  Hydrophilic surface: 127.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03024611
PUBCHEM-ZINC03622270