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CHEMBRIDGE-ZINC04422421

 MMsINC code: MMs00769334
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1ccc(cc1)CC)C
InChI:   InChI=1/C17H27NO3/c1-4-15-5-7-17(8-6-15)20-12-16(19)11-18-9-13(2)21-14(3)10-18/h5-8,13-14,16,19H,4,9-12H2,1-3H3/t13-,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.06565  SlogP: 2.09787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447941  Sterimol/B1: 3.1999  Sterimol/B2: 3.26214  Sterimol/B3: 3.60927
  Sterimol/B4: 5.49801  Sterimol/L: 18.3288 
 
 Surface and Volume Properties
  Accessible surface: 590.283  Positive charged surface: 426.04  Negative charged surface: 164.243  Volume: 309.625
  Hydrophobic surface: 464.827  Hydrophilic surface: 125.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00769335
CHEMBRIDGE-ZINC04422421