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CHEMBRIDGE-ZINC00283928

 MMsINC code: MMs00601153
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc(ccc1C(C)C)C
InChI:   InChI=1/C17H27NO3/c1-13(2)16-5-4-14(3)10-17(16)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)=93.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.08692  SlogP: 2.19032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635265  Sterimol/B1: 1.99066  Sterimol/B2: 3.1501  Sterimol/B3: 4.07944
  Sterimol/B4: 8.97087  Sterimol/L: 15.8424 
 
 Surface and Volume Properties
  Accessible surface: 586.734  Positive charged surface: 451.674  Negative charged surface: 135.06  Volume: 310.625
  Hydrophobic surface: 490.666  Hydrophilic surface: 96.068
 
 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


MMs00601154
CHEMBRIDGE-ZINC00283928