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NCID-ZINC04974443

 MMsINC code: MMs02422457
Type: Neutral
Formula: C18H18O4
SMILES:   O(C)c1cc(OC)ccc1C(=O)\C=C/c1ccc(OC)cc1
InChI:   InChI=1/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3/b11-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -4.11465  SlogP: 3.6085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503503  Sterimol/B1: 2.49042  Sterimol/B2: 3.18989  Sterimol/B3: 4.20816
  Sterimol/B4: 7.31834  Sterimol/L: 16.754 
 
 Surface and Volume Properties
  Accessible surface: 564.251  Positive charged surface: 417.532  Negative charged surface: 146.719  Volume: 293.125
  Hydrophobic surface: 530.882  Hydrophilic surface: 33.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.