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CHEMBRIDGE-ZINC04868444

 MMsINC code: MMs00806424
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1083 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: 0.0237761  Sterimol/B1: 2.39861  Sterimol/B2: 3.09205  Sterimol/B3: 3.84748
  Sterimol/B4: 5.92893  Sterimol/L: 19.0549 
 
 Surface and Volume Properties
  Accessible surface: 582.934  Positive charged surface: 406.072  Negative charged surface: 176.862  Volume: 304.125
  Hydrophobic surface: 480.719  Hydrophilic surface: 102.215
 
 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


MMs00806425
CHEMBRIDGE-ZINC04868444