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CHEMBRIDGE-ZINC04842195

 MMsINC code: MMs00799475
Type: Neutral
Formula: C19H29NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1ccc(cc1)C(=O)CC)C
InChI:   InChI=1/C19H29NO4/c1-4-19(21)17-5-7-18(8-6-17)23-12-11-22-10-9-20-13-15(2)24-16(3)14-20/h5-8,15-16H,4,9-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -2.93573  SlogP: 2.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856508  Sterimol/B1: 3.76415  Sterimol/B2: 3.86477  Sterimol/B3: 4.60719
  Sterimol/B4: 6.91466  Sterimol/L: 18.31 
 
 Surface and Volume Properties
  Accessible surface: 655.972  Positive charged surface: 492  Negative charged surface: 163.972  Volume: 347.125
  Hydrophobic surface: 542.279  Hydrophilic surface: 113.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00799476
CHEMBRIDGE-ZINC04842195