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ENAMINE-ZINC05559667

 MMsINC code: MMs01622787
Type: Neutral
Formula: C21H27NO8
SMILES:   O(C(=O)COC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)C1CC(CCC1C(C)C
)C
InChI:   InChI=1/C21H27NO8/c1-12(2)17-6-5-13(3)7-18(17)30-19(23)11-29-21(25)15-8-14(20(24)28-4)9-16(10-15)22(26)27/h8-10,12-13,17-18H,5-7,11H2,1-4H3/t13-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.446 g/mol  logS: -6.56531  SlogP: 3.5422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553453  Sterimol/B1: 2.17187  Sterimol/B2: 2.5945  Sterimol/B3: 5.78548
  Sterimol/B4: 8.933  Sterimol/L: 20.7427 
 
 Surface and Volume Properties
  Accessible surface: 721.638  Positive charged surface: 454.562  Negative charged surface: 267.076  Volume: 391
  Hydrophobic surface: 471.629  Hydrophilic surface: 250.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.