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PUBCHEM-ZINC05161144

 MMsINC code: MMs03216592
Type: Neutral
Formula: C23H30O4
SMILES:   OC1C2C(C3CC\C(=C/COC(=O)C)\C3(C1)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C23H30O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h8-10,12,18-21,26H,4-7,11,13H2,1-3H3/b15-9+/t18-,19+,20+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -4.97567  SlogP: 3.7546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938803  Sterimol/B1: 3.03606  Sterimol/B2: 3.72539  Sterimol/B3: 5.17445
  Sterimol/B4: 5.60257  Sterimol/L: 18.744 
 
 Surface and Volume Properties
  Accessible surface: 605.546  Positive charged surface: 401.132  Negative charged surface: 204.414  Volume: 366.625
  Hydrophobic surface: 430.768  Hydrophilic surface: 174.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.