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SIAL-ZINC04532043

 MMsINC code: MMs03918128
Type: Neutral
Formula: C25H34O6
SMILES:   O(C(=O)C)C1CC2C(C3CCC(C(=O)COC(=O)C)C13C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C25H34O6/c1-14(26)30-13-22(29)20-8-7-19-18-6-5-16-11-17(28)9-10-24(16,3)21(18)12-23(25(19,20)4)31-15(2)27/h11,18-21,23H,5-10,12-13H2,1-4H3/t18-,19+,20-,21-,23-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.541 g/mol  logS: -5.07028  SlogP: 3.8083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118185  Sterimol/B1: 3.10576  Sterimol/B2: 4.63637  Sterimol/B3: 5.38797
  Sterimol/B4: 6.41144  Sterimol/L: 16.6508 
 
 Surface and Volume Properties
  Accessible surface: 643.102  Positive charged surface: 407.579  Negative charged surface: 235.523  Volume: 413
  Hydrophobic surface: 483.486  Hydrophilic surface: 159.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.