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IFLAB-ZINC04192723

 MMsINC code: MMs02027458
Type: Neutral
Formula: C18H29NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1ccccc1C(C)C)C
InChI:   InChI=1/C18H29NO3/c1-13(2)17-7-5-6-8-18(17)21-12-16(20)11-19-9-14(3)22-15(4)10-19/h5-8,13-16,20H,9-12H2,1-4H3/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.26742  SlogP: 2.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578336  Sterimol/B1: 3.44448  Sterimol/B2: 3.94987  Sterimol/B3: 4.15123
  Sterimol/B4: 6.16064  Sterimol/L: 17.0044 
 
 Surface and Volume Properties
  Accessible surface: 621.669  Positive charged surface: 450.708  Negative charged surface: 170.961  Volume: 329.125
  Hydrophobic surface: 487.262  Hydrophilic surface: 134.407
 
 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


MMs02027459
IFLAB-ZINC04192723