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SIAL-ZINC04533992

 MMsINC code: MMs03919020
Type: Neutral
Formula: C25H32O7
SMILES:   O1C2C3C(C4C(C2)(C(CC4)C(=O)COC(=O)C)C1OC(=O)C)CCC1=CC(=O)CCC
13C
InChI:   InChI=1/C25H32O7/c1-13(26)30-12-20(29)19-7-6-18-17-5-4-15-10-16(28)8-9-24(15,3)22(17)21-11-25(18,19)23(32-21)31-14(2)27/h10,17-19,21-23H,4-9,11-12H2,1-3H3/t17-,18-,19+,21-,22+,23-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.524 g/mol  logS: -4.28838  SlogP: 3.1447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12702  Sterimol/B1: 3.28708  Sterimol/B2: 3.92133  Sterimol/B3: 4.59045
  Sterimol/B4: 7.24108  Sterimol/L: 17.7366 
 
 Surface and Volume Properties
  Accessible surface: 622.402  Positive charged surface: 407.705  Negative charged surface: 214.697  Volume: 411.375
  Hydrophobic surface: 472.943  Hydrophilic surface: 149.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.