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IBS-ZINC02158594

 MMsINC code: MMs01797245
Type: Neutral
Formula: C22H32O4
SMILES:   OC1(C(=O)CO)C2(C(CC1C)C1C(=CC2)C2(C(CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C22H32O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h7,13-14,16,18,23,26H,4-6,8-12H2,1-3H3/t13-,14+,16-,18-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -3.52805  SlogP: 3.0568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155017  Sterimol/B1: 2.23186  Sterimol/B2: 2.56176  Sterimol/B3: 5.35313
  Sterimol/B4: 6.33537  Sterimol/L: 15.7647 
 
 Surface and Volume Properties
  Accessible surface: 550.135  Positive charged surface: 384.677  Negative charged surface: 165.458  Volume: 355.75
  Hydrophobic surface: 362.731  Hydrophilic surface: 187.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.