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CHEMBRIDGE-ZINC04950535

 MMsINC code: MMs00813636
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C17H27NO3/c1-13(2)17-5-4-16(10-14(17)3)21-12-15(19)11-18-6-8-20-9-7-18/h4-5,10,13,15,19H,6-9,11-12H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.40037  SlogP: 2.19032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429564  Sterimol/B1: 2.4472  Sterimol/B2: 3.38983  Sterimol/B3: 4.10992
  Sterimol/B4: 6.20946  Sterimol/L: 17.7167 
 
 Surface and Volume Properties
  Accessible surface: 581.825  Positive charged surface: 442.076  Negative charged surface: 139.749  Volume: 309.125
  Hydrophobic surface: 477.167  Hydrophilic surface: 104.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00813637
CHEMBRIDGE-ZINC04950535