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IBS-ZINC02160474

 MMsINC code: MMs01797541
Type: Neutral
Formula: C21H21NO6
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(CCC)C(O)=O)c2C
InChI:   InChI=1/C21H21NO6/c1-3-6-16(20(24)25)22-18(23)11-27-17-10-9-14-13-7-4-5-8-15(13)21(26)28-19(14)12(17)2/h4-5,7-10,16H,3,6,11H2,1-2H3,(H,22,23)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -6.11502  SlogP: 2.94292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364262  Sterimol/B1: 2.3947  Sterimol/B2: 2.51629  Sterimol/B3: 5.30363
  Sterimol/B4: 7.30728  Sterimol/L: 19.7075 
 
 Surface and Volume Properties
  Accessible surface: 653.596  Positive charged surface: 389.154  Negative charged surface: 255.137  Volume: 356.875
  Hydrophobic surface: 449.769  Hydrophilic surface: 203.827
 
 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


MMs01797542
IBS-ZINC02160474