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NCID-ZINC05811011

 MMsINC code: MMs02500512
Type: Neutral
Formula: C23H36O5
SMILES:   OC1(CCC(C=C1)C(CC(OC(=O)C)\C=C(/CCC=C(C)C)\C(OC)=O)C)C
InChI:   InChI=1/C23H36O5/c1-16(2)8-7-9-20(22(25)27-6)15-21(28-18(4)24)14-17(3)19-10-12-23(5,26)13-11-19/h8,10,12,15,17,19,21,26H,7,9,11,13-14H2,1-6H3/b20-15+/t17-,19-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -4.96243  SlogP: 4.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192461  Sterimol/B1: 4.21027  Sterimol/B2: 4.32645  Sterimol/B3: 5.3903
  Sterimol/B4: 9.25783  Sterimol/L: 16.6595 
 
 Surface and Volume Properties
  Accessible surface: 719.195  Positive charged surface: 502.39  Negative charged surface: 216.804  Volume: 411.75
  Hydrophobic surface: 548.273  Hydrophilic surface: 170.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.