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PUBCHEM-ZINC01851553

 MMsINC code: MMs02825864
Type: Neutral
Formula: C18H22O5
SMILES:   O(C)c1cc2c(cc(cc2)C(C(OCCOCCO)=O)C)cc1
InChI:   InChI=1/C18H22O5/c1-13(18(20)23-10-9-22-8-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.369 g/mol  logS: -3.89821  SlogP: 2.504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481077  Sterimol/B1: 2.34846  Sterimol/B2: 2.71783  Sterimol/B3: 5.5642
  Sterimol/B4: 6.67206  Sterimol/L: 19.8242 
 
 Surface and Volume Properties
  Accessible surface: 627.013  Positive charged surface: 460.054  Negative charged surface: 156.389  Volume: 312.25
  Hydrophobic surface: 513.689  Hydrophilic surface: 113.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.