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IBS-ZINC02135784

 MMsINC code: MMs01793880
Type: Neutral
Formula: C23H28O5
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C(=O)COC(=O)C
InChI:   InChI=1/C23H28O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6-7,9,12,17,19,27H,4-5,8,10-11,13H2,1-3H3/t17-,19+,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.472 g/mol  logS: -4.60379  SlogP: 3.0777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129136  Sterimol/B1: 2.45942  Sterimol/B2: 2.64705  Sterimol/B3: 5.50605
  Sterimol/B4: 7.80817  Sterimol/L: 16.9855 
 
 Surface and Volume Properties
  Accessible surface: 606.854  Positive charged surface: 381.138  Negative charged surface: 225.716  Volume: 370.25
  Hydrophobic surface: 422.245  Hydrophilic surface: 184.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.