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ENAMINE-ZINC06939297

MMsINC code: MMs01714474

Type: Ionized
Formula: C19H32NO5+
SMILES:   O1CCCC1COCC(O)C[NH+](Cc1cc(OC)c(OCC)cc1)C
InChI:   InChI=1/C19H31NO5/c1-4-24-18-8-7-15(10-19(18)22-3)11-20(2)12-16(21)13-23-14-17-6-5-9-25-17/h7-8,10,16-17,21H,4-6,9,11-14H2,1-3H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.467 g/mol  logS: -2.29503  SlogP: 0.9315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315518  Sterimol/B1: 2.56879  Sterimol/B2: 3.31729  Sterimol/B3: 3.69352
  Sterimol/B4: 9.19627  Sterimol/L: 19.4739 
 
 Surface and Volume Properties
  Accessible surface: 698.975  Positive charged surface: 596.335  Negative charged surface: 102.64  Volume: 366.75
  Hydrophobic surface: 598.257  Hydrophilic surface: 100.718
 
 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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MMs01714473
ENAMINE-ZINC06939297