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PUBCHEM-ZINC01471340

 MMsINC code: MMs02810876
Type: Neutral
Formula: C21H31NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H31NO6/c1-12(23)22-16-17(24)18-15(11-25-21(5,6)28-18)27-19(16)26-14-9-7-13(8-10-14)20(2,3)4/h7-10,15-19,24H,11H2,1-6H3,(H,22,23)/t15-,16-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.48 g/mol  logS: -4.74894  SlogP: 2.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10061  Sterimol/B1: 1.97922  Sterimol/B2: 3.84519  Sterimol/B3: 4.18548
  Sterimol/B4: 10.5522  Sterimol/L: 16.2879 
 
 Surface and Volume Properties
  Accessible surface: 668.361  Positive charged surface: 460.462  Negative charged surface: 207.899  Volume: 380.375
  Hydrophobic surface: 492.54  Hydrophilic surface: 175.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.