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NCID-ZINC05664423

 MMsINC code: MMs02485141
Type: Neutral
Formula: C24H30O5
SMILES:   O(C(=O)C)C1/C(/CC2C3C(CCC12C)c1c(cc(OC)cc1)CC3)=C\C(OC)=O
InChI:   InChI=1/C24H30O5/c1-14(25)29-23-16(13-22(26)28-4)12-21-20-7-5-15-11-17(27-3)6-8-18(15)19(20)9-10-24(21,23)2/h6,8,11,13,19-21,23H,5,7,9-10,12H2,1-4H3/b16-13+/t19-,20-,21-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -5.65075  SlogP: 4.19227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694542  Sterimol/B1: 2.19015  Sterimol/B2: 2.40388  Sterimol/B3: 6.08758
  Sterimol/B4: 9.58955  Sterimol/L: 19.2693 
 
 Surface and Volume Properties
  Accessible surface: 665.434  Positive charged surface: 488.733  Negative charged surface: 176.701  Volume: 390.5
  Hydrophobic surface: 572.943  Hydrophilic surface: 92.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.