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AURORAFEINCHEMIE-ZINC02113843

 MMsINC code: MMs00450501
Type: Neutral
Formula: C22H27NO6
SMILES:   O1c2c(ccc(OC(C(=O)NCC3CCC(CC3)C(O)=O)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C22H27NO6/c1-12-13(2)22(27)29-19-10-17(8-9-18(12)19)28-14(3)20(24)23-11-15-4-6-16(7-5-15)21(25)26/h8-10,14-16H,4-7,11H2,1-3H3,(H,23,24)(H,25,26)/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -4.45308  SlogP: 3.1735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029131  Sterimol/B1: 3.35995  Sterimol/B2: 3.8967  Sterimol/B3: 4.20687
  Sterimol/B4: 6.06679  Sterimol/L: 20.949 
 
 Surface and Volume Properties
  Accessible surface: 688.553  Positive charged surface: 441.877  Negative charged surface: 246.676  Volume: 380.5
  Hydrophobic surface: 476.066  Hydrophilic surface: 212.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00450502
AURORAFEINCHEMIE-ZINC02113843