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PUBCHEM-ZINC06201641

 MMsINC code: MMs03609176
Type: Neutral
Formula: C22H30O5
SMILES:   O(C(=O)CCC(O)=O)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18+,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -4.31924  SlogP: 3.9048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073045  Sterimol/B1: 1.97355  Sterimol/B2: 3.96941  Sterimol/B3: 5.55361
  Sterimol/B4: 5.98141  Sterimol/L: 19.3522 
 
 Surface and Volume Properties
  Accessible surface: 613.902  Positive charged surface: 421.776  Negative charged surface: 192.126  Volume: 363.25
  Hydrophobic surface: 424.799  Hydrophilic surface: 189.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03609177
PUBCHEM-ZINC06201641