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IBS-ZINC02097356

 MMsINC code: MMs01783949
Type: Neutral
Formula: C23H30O5
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)C
InChI:   InChI=1/C23H30O5/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/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19-,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -4.18166  SlogP: 3.3017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116771  Sterimol/B1: 2.6415  Sterimol/B2: 3.35128  Sterimol/B3: 4.81889
  Sterimol/B4: 7.66952  Sterimol/L: 16.3466 
 
 Surface and Volume Properties
  Accessible surface: 608.014  Positive charged surface: 392.161  Negative charged surface: 215.852  Volume: 372.125
  Hydrophobic surface: 426.536  Hydrophilic surface: 181.478
 
 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.