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IFLAB-ZINC04276573

 MMsINC code: MMs02035017
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc(ccc1)C)C
InChI:   InChI=1/C16H25NO3/c1-12-5-4-6-16(7-12)19-11-15(18)10-17-8-13(2)20-14(3)9-17/h4-7,13-15,18H,8-11H2,1-3H3/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.55043  SlogP: 1.84392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419506  Sterimol/B1: 2.99897  Sterimol/B2: 3.79165  Sterimol/B3: 3.90934
  Sterimol/B4: 5.31227  Sterimol/L: 17.9178 
 
 Surface and Volume Properties
  Accessible surface: 578.027  Positive charged surface: 410.999  Negative charged surface: 167.029  Volume: 293.5
  Hydrophobic surface: 475.083  Hydrophilic surface: 102.944
 
 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


MMs02035018
IFLAB-ZINC04276573