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NCID-ZINC04831341

 MMsINC code: MMs02410930
Type: Neutral
Formula: C25H36O6
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(OC(=O)C)COC(=O)C
InChI:   InChI=1/C25H36O6/c1-15(26)30-14-22(31-16(2)27)25(29)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-22,29H,5-12,14H2,1-4H3/t19-,20+,21-,22+,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.557 g/mol  logS: -5.29513  SlogP: 3.7442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103505  Sterimol/B1: 3.26628  Sterimol/B2: 5.14448  Sterimol/B3: 5.31973
  Sterimol/B4: 5.49204  Sterimol/L: 17.8323 
 
 Surface and Volume Properties
  Accessible surface: 668.643  Positive charged surface: 439.559  Negative charged surface: 229.084  Volume: 419.375
  Hydrophobic surface: 502.156  Hydrophilic surface: 166.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.