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IFLAB-ZINC00195910

 MMsINC code: MMs01977145
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.222 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: 0.0543367  Sterimol/B1: 2.24399  Sterimol/B2: 3.62406  Sterimol/B3: 3.7734
  Sterimol/B4: 7.81589  Sterimol/L: 17.0027 
 
 Surface and Volume Properties
  Accessible surface: 606.367  Positive charged surface: 444.547  Negative charged surface: 161.82  Volume: 328
  Hydrophobic surface: 474.904  Hydrophilic surface: 131.463
 
 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


MMs01977146
IFLAB-ZINC00195910