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NCID-ZINC04416848

 MMsINC code: MMs02386564
Type: Neutral
Formula: C24H34O4
SMILES:   OC1C2C(C3CC\C(=C\COC(=O)C)\C3(C1)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C24H34O4/c1-14-12-24(4)17(11-20(14)26)5-7-18-19-8-6-16(9-10-28-15(2)25)23(19,3)13-21(27)22(18)24/h9,11,14,18-19,21-22,27H,5-8,10,12-13H2,1-4H3/b16-9+/t14-,18+,19+,21+,22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -4.75531  SlogP: 4.2246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0918873  Sterimol/B1: 2.1904  Sterimol/B2: 3.35662  Sterimol/B3: 4.67441
  Sterimol/B4: 7.45606  Sterimol/L: 18.4404 
 
 Surface and Volume Properties
  Accessible surface: 634.017  Positive charged surface: 441.803  Negative charged surface: 192.214  Volume: 389.5
  Hydrophobic surface: 466.878  Hydrophilic surface: 167.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.