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ENAMINE-ZINC02648074

 MMsINC code: MMs01273527
Type: Neutral
Formula: C23H23NO6
SMILES:   O1CCOc2c1cc(N1CC(CC1=O)C(OCC(=O)c1cc(ccc1C)C)=O)cc2
InChI:   InChI=1/C23H23NO6/c1-14-3-4-15(2)18(9-14)19(25)13-30-23(27)16-10-22(26)24(12-16)17-5-6-20-21(11-17)29-8-7-28-20/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.97308  SlogP: 2.85364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143722  Sterimol/B1: 2.07359  Sterimol/B2: 2.5649  Sterimol/B3: 3.90391
  Sterimol/B4: 7.70871  Sterimol/L: 22.2747 
 
 Surface and Volume Properties
  Accessible surface: 696.344  Positive charged surface: 462.662  Negative charged surface: 233.682  Volume: 380.75
  Hydrophobic surface: 583.313  Hydrophilic surface: 113.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.