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CHEMDIV-ZINC04192315

 MMsINC code: MMs00931708
Type: Neutral
Formula: C18H27NO3
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H27NO3/c1-13-5-4-6-14(2)19(13)11-17(21)12-22-18-9-7-16(8-10-18)15(3)20/h7-10,13-14,17,21H,4-6,11-12H2,1-3H3/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.85145  SlogP: 2.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592937  Sterimol/B1: 2.05431  Sterimol/B2: 3.26776  Sterimol/B3: 5.43917
  Sterimol/B4: 5.82448  Sterimol/L: 18.1834 
 
 Surface and Volume Properties
  Accessible surface: 584.341  Positive charged surface: 387.127  Negative charged surface: 197.214  Volume: 316.625
  Hydrophobic surface: 459.605  Hydrophilic surface: 124.736
 
 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


MMs00931709
CHEMDIV-ZINC04192315