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ENAMINE-ZINC03319900

MMsINC code: MMs01369579

Type: Neutral
Formula: C19H21NO5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C19H21NO5/c1-12-6-2-4-8-14(12)20-18(22)11-24-19(23)17-10-15(21)13-7-3-5-9-16(13)25-17/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,20,22)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.0159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -5.03424  SlogP: 2.3837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387603  Sterimol/B1: 2.25739  Sterimol/B2: 3.36304  Sterimol/B3: 5.30335
  Sterimol/B4: 6.46329  Sterimol/L: 18.3242 
 
 Surface and Volume Properties
  Accessible surface: 619.084  Positive charged surface: 392.807  Negative charged surface: 226.278  Volume: 324.625
  Hydrophobic surface: 473.613  Hydrophilic surface: 145.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.