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PUBCHEM-ZINC04472845

 MMsINC code: MMs03124022
Type: Neutral
Formula: C19H31NO4
SMILES:   O(CCOCCN1CC(CC(C1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C19H31NO4/c1-15-12-16(2)14-20(13-15)8-9-23-10-11-24-19-17(21-3)6-5-7-18(19)22-4/h5-7,15-16H,8-14H2,1-4H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -2.73424  SlogP: 3.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740637  Sterimol/B1: 2.67805  Sterimol/B2: 3.10734  Sterimol/B3: 5.19521
  Sterimol/B4: 7.25992  Sterimol/L: 16.3602 
 
 Surface and Volume Properties
  Accessible surface: 651.408  Positive charged surface: 549.892  Negative charged surface: 101.516  Volume: 353.875
  Hydrophobic surface: 596.478  Hydrophilic surface: 54.93
 
 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


MMs03124023
PUBCHEM-ZINC04472845