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ENAMINE-ZINC06937425

 MMsINC code: MMs01713830
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0934 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: 0.0248957  Sterimol/B1: 2.11061  Sterimol/B2: 2.46946  Sterimol/B3: 4.18762
  Sterimol/B4: 7.26165  Sterimol/L: 22.1728 
 
 Surface and Volume Properties
  Accessible surface: 682.51  Positive charged surface: 580.962  Negative charged surface: 101.548  Volume: 347.375
  Hydrophobic surface: 591.962  Hydrophilic surface: 90.548
 
 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:


MMs01713829
ENAMINE-ZINC06937425