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PUBCHEM-ZINC00689871

 MMsINC code: MMs02728222
Type: Neutral
Formula: C24H34O5
SMILES:   O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1O)C
InChI:   InChI=1/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=415.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -4.65311  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353823  Sterimol/B1: 2.98602  Sterimol/B2: 4.88203  Sterimol/B3: 5.61613
  Sterimol/B4: 6.22268  Sterimol/L: 12.7466 
 
 Surface and Volume Properties
  Accessible surface: 532.808  Positive charged surface: 376.533  Negative charged surface: 156.275  Volume: 371.75
  Hydrophobic surface: 366.005  Hydrophilic surface: 166.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.