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INDOFINE-ZINC04349857

 MMsINC code: MMs02092119
Type: Neutral
Formula: C22H34O6
SMILES:   O(C(=O)C)C1C2CC(CC(=O)C2(O)C2(C(C1O)C(CCC2O)(C)C)C)(C=C)C
InChI:   InChI=1/C22H34O6/c1-7-20(5)10-13-17(28-12(2)23)16(26)18-19(3,4)9-8-14(24)21(18,6)22(13,27)15(25)11-20/h7,13-14,16-18,24,26-27H,1,8-11H2,2-6H3/t13-,14-,16+,17+,18-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.508 g/mol  logS: -3.72135  SlogP: 1.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255182  Sterimol/B1: 2.36485  Sterimol/B2: 3.92534  Sterimol/B3: 4.54457
  Sterimol/B4: 9.99901  Sterimol/L: 12.6469 
 
 Surface and Volume Properties
  Accessible surface: 581.529  Positive charged surface: 389.161  Negative charged surface: 192.368  Volume: 378.875
  Hydrophobic surface: 364.228  Hydrophilic surface: 217.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.