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IBS-ZINC02095257

 MMsINC code: MMs01783385
Type: Neutral
Formula: C21H27NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C21H27NO6/c1-5-7-8-16(21(25)26)22-20(24)13(4)27-17-10-9-15-14(6-2)11-18(23)28-19(15)12(17)3/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.448 g/mol  logS: -5.88251  SlogP: 3.23432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862856  Sterimol/B1: 2.19167  Sterimol/B2: 2.54864  Sterimol/B3: 6.69757
  Sterimol/B4: 6.93712  Sterimol/L: 18.5765 
 
 Surface and Volume Properties
  Accessible surface: 691.329  Positive charged surface: 442.229  Negative charged surface: 249.1  Volume: 375.75
  Hydrophobic surface: 446.218  Hydrophilic surface: 245.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01783386
IBS-ZINC02095257