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CHEMDIV-ZINC06727438

 MMsINC code: MMs01002545
Type: Neutral
Formula: C21H27NO6
SMILES:   O1c2cc(C(=O)C)c(NC(=O)CCC(OC3CC(C)C(CC3)C)=O)cc2OC1
InChI:   InChI=1/C21H27NO6/c1-12-4-5-15(8-13(12)2)28-21(25)7-6-20(24)22-17-10-19-18(26-11-27-19)9-16(17)14(3)23/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,22,24)/t12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.448 g/mol  logS: -4.52793  SlogP: 3.7045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383153  Sterimol/B1: 3.35342  Sterimol/B2: 3.97308  Sterimol/B3: 5.07897
  Sterimol/B4: 7.03914  Sterimol/L: 18.3815 
 
 Surface and Volume Properties
  Accessible surface: 674.112  Positive charged surface: 472.385  Negative charged surface: 201.726  Volume: 369.875
  Hydrophobic surface: 491.988  Hydrophilic surface: 182.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.