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ENAMINE-ZINC03239916

 MMsINC code: MMs01324151
Type: Neutral
Formula: C19H27NO5
SMILES:   O(C)c1cccc(OC)c1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C19H27NO5/c1-12-7-5-8-14(13(12)2)20-17(21)11-25-19(22)18-15(23-3)9-6-10-16(18)24-4/h6,9-10,12-14H,5,7-8,11H2,1-4H3,(H,20,21)/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.427 g/mol  logS: -4.22807  SlogP: 2.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544484  Sterimol/B1: 3.91384  Sterimol/B2: 4.08981  Sterimol/B3: 4.64848
  Sterimol/B4: 7.17908  Sterimol/L: 18.0815 
 
 Surface and Volume Properties
  Accessible surface: 643.361  Positive charged surface: 480.566  Negative charged surface: 162.796  Volume: 345.625
  Hydrophobic surface: 524.4  Hydrophilic surface: 118.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.