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NCID-ZINC05492445

 MMsINC code: MMs02465942
Type: Neutral
Formula: C22H32O5
SMILES:   O1C2(CCC13C=COC3)C(C)C(=O)CC1C(C)(C)C(OC(=O)C)CCC12C
InChI:   InChI=1/C22H32O5/c1-14-16(24)12-17-19(3,4)18(26-15(2)23)6-7-20(17,5)22(14)9-8-21(27-22)10-11-25-13-21/h10-11,14,17-18H,6-9,12-13H2,1-5H3/t14-,17-,18-,20+,21+,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -3.10128  SlogP: 3.8014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203584  Sterimol/B1: 2.56072  Sterimol/B2: 4.58348  Sterimol/B3: 4.60684
  Sterimol/B4: 7.27413  Sterimol/L: 14.7681 
 
 Surface and Volume Properties
  Accessible surface: 567.67  Positive charged surface: 351.121  Negative charged surface: 216.549  Volume: 367
  Hydrophobic surface: 425.746  Hydrophilic surface: 141.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.