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IFLAB-ZINC01902699

 MMsINC code: MMs01987686
Type: Neutral
Formula: C18H20O4
SMILES:   O1c2cc(OCC(=O)C(C)(C)C)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C18H20O4/c1-18(2,3)16(19)10-21-11-7-8-13-12-5-4-6-14(12)17(20)22-15(13)9-11/h7-9H,4-6,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.52593  SlogP: 3.5371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310706  Sterimol/B1: 3.57198  Sterimol/B2: 3.6735  Sterimol/B3: 3.96813
  Sterimol/B4: 4.51492  Sterimol/L: 17.0218 
 
 Surface and Volume Properties
  Accessible surface: 547.651  Positive charged surface: 344.191  Negative charged surface: 203.46  Volume: 293.75
  Hydrophobic surface: 398.042  Hydrophilic surface: 149.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.