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NCID-ZINC04532771

 MMsINC code: MMs02390084
Type: Neutral
Formula: C18H22O6
SMILES:   O(C)c1ccc(cc1)C1CCC(C(OC)=O)(C)C(=O)C1CC(O)=O
InChI:   InChI=1/C18H22O6/c1-18(17(22)24-3)9-8-13(14(16(18)21)10-15(19)20)11-4-6-12(23-2)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/t13-,14+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.368 g/mol  logS: -2.54269  SlogP: 2.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107061  Sterimol/B1: 2.29947  Sterimol/B2: 4.692  Sterimol/B3: 5.19588
  Sterimol/B4: 5.21597  Sterimol/L: 17.2179 
 
 Surface and Volume Properties
  Accessible surface: 559.22  Positive charged surface: 387.14  Negative charged surface: 172.08  Volume: 310.75
  Hydrophobic surface: 400.426  Hydrophilic surface: 158.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02390085
NCID-ZINC04532771