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CHEMBRIDGE-ZINC04997182

 MMsINC code: MMs00824301
Type: Neutral
Formula: C15H25NO3
SMILES:   O(C)c1cc(OC)c(OC)cc1CNC(CC)CC
InChI:   InChI=1/C15H25NO3/c1-6-12(7-2)16-10-11-8-14(18-4)15(19-5)9-13(11)17-3/h8-9,12,16H,6-7,10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.33448  SlogP: 3.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834726  Sterimol/B1: 2.34486  Sterimol/B2: 4.0009  Sterimol/B3: 4.61499
  Sterimol/B4: 7.83278  Sterimol/L: 14.9271 
 
 Surface and Volume Properties
  Accessible surface: 548.848  Positive charged surface: 457.578  Negative charged surface: 91.2702  Volume: 283.5
  Hydrophobic surface: 471.541  Hydrophilic surface: 77.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00824302
CHEMBRIDGE-ZINC04997182