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NCID-ZINC05395989

 MMsINC code: MMs02459351
Type: Neutral
Formula: C21H20O7
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2)C(O)C)c1O
InChI:   InChI=1/C21H20O7/c1-9(22)21(27)7-6-10-12(8-21)19(25)15-16(17(10)23)20(26)14-11(18(15)24)4-3-5-13(14)28-2/h3-5,9,22-23,25,27H,6-8H2,1-2H3/t9-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.384 g/mol  logS: -3.55428  SlogP: 1.48234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248134  Sterimol/B1: 3.20241  Sterimol/B2: 3.28642  Sterimol/B3: 4.20814
  Sterimol/B4: 5.38877  Sterimol/L: 17.4789 
 
 Surface and Volume Properties
  Accessible surface: 587.303  Positive charged surface: 407.388  Negative charged surface: 179.916  Volume: 339.75
  Hydrophobic surface: 371.344  Hydrophilic surface: 215.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.