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ENAMINE-ZINC06937421

 MMsINC code: MMs01713828
Type: Ionized
Formula: C18H30NO5+
SMILES:   O1CCCC1COCC(O)C[NH2+]CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H29NO5/c1-21-17-6-5-14(10-18(17)22-2)7-8-19-11-15(20)12-23-13-16-4-3-9-24-16/h5-6,10,15-16,19-20H,3-4,7-9,11-13H2,1-2H3/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.44 g/mol  logS: -1.89834  SlogP: 0.36617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027355  Sterimol/B1: 2.2246  Sterimol/B2: 3.22541  Sterimol/B3: 4.46772
  Sterimol/B4: 6.65996  Sterimol/L: 21.7944 
 
 Surface and Volume Properties
  Accessible surface: 683.734  Positive charged surface: 582.304  Negative charged surface: 101.43  Volume: 348.5
  Hydrophobic surface: 595.706  Hydrophilic surface: 88.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01713827
ENAMINE-ZINC06937421