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CHEMBRIDGE-ZINC04950544

 MMsINC code: MMs00813639
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3878 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: 0.0459438  Sterimol/B1: 2.30805  Sterimol/B2: 3.39625  Sterimol/B3: 4.15809
  Sterimol/B4: 6.09657  Sterimol/L: 17.7466 
 
 Surface and Volume Properties
  Accessible surface: 582.533  Positive charged surface: 443.772  Negative charged surface: 138.761  Volume: 307.875
  Hydrophobic surface: 479.132  Hydrophilic surface: 103.401
 
 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


MMs00813640
CHEMBRIDGE-ZINC04950544