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IBS-ZINC02121964

 MMsINC code: MMs01790390
Type: Neutral
Formula: C24H32O4
SMILES:   O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)
C
InChI:   InChI=1/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3/t19-,20-,21+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.40505  SlogP: 4.5753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180012  Sterimol/B1: 2.55597  Sterimol/B2: 4.46765  Sterimol/B3: 5.49955
  Sterimol/B4: 6.28166  Sterimol/L: 14.4244 
 
 Surface and Volume Properties
  Accessible surface: 584.028  Positive charged surface: 361.848  Negative charged surface: 222.18  Volume: 380.5
  Hydrophobic surface: 442.662  Hydrophilic surface: 141.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.