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CHEMBRIDGE-ZINC04842317

 MMsINC code: MMs00799617
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1cc(OC(C)C)ccc1)C
InChI:   InChI=1/C19H31NO4/c1-15(2)23-19-7-5-6-18(12-19)22-11-10-21-9-8-20-13-16(3)24-17(4)14-20/h5-7,12,15-17H,8-11,13-14H2,1-4H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -3.12649  SlogP: 2.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812663  Sterimol/B1: 3.30692  Sterimol/B2: 4.80396  Sterimol/B3: 5.15203
  Sterimol/B4: 5.49876  Sterimol/L: 19.3808 
 
 Surface and Volume Properties
  Accessible surface: 668.1  Positive charged surface: 510.238  Negative charged surface: 157.862  Volume: 353.75
  Hydrophobic surface: 563.761  Hydrophilic surface: 104.339
 
 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


MMs00799618
CHEMBRIDGE-ZINC04842317