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CHEMBRIDGE-ZINC04868441

 MMsINC code: MMs00806420
Type: Neutral
Formula: C17H25NO3
SMILES:   O1C(CN(CC1C)CCCOc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C17H25NO3/c1-13-11-18(12-14(2)21-13)8-5-9-20-17-7-4-6-16(10-17)15(3)19/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.79309  SlogP: 2.7673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026761  Sterimol/B1: 2.53146  Sterimol/B2: 2.80331  Sterimol/B3: 3.70219
  Sterimol/B4: 6.6015  Sterimol/L: 19.0542 
 
 Surface and Volume Properties
  Accessible surface: 593.693  Positive charged surface: 413.415  Negative charged surface: 180.278  Volume: 303.5
  Hydrophobic surface: 490.127  Hydrophilic surface: 103.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00806421
CHEMBRIDGE-ZINC04868441