MMsINC Database Search


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MMsINC code: MMs01882550

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C18H18O4/c1-12-4-8-16(19)15(10-12)17(20)9-6-13-5-7-14(21-2)11-18(13)22-3/h4-11,19H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.062 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.17624	SlogP: 3.61392	Reactive groups: 1

Topological Properties
Globularity: 0.00822535	Sterimol/B1: 2.35884	Sterimol/B2: 2.44362	Sterimol/B3: 2.50705
Sterimol/B4: 8.42236	Sterimol/L: 15.6294

Surface and Volume Properties
Accessible surface: 569.519	Positive charged surface: 380.177	Negative charged surface: 189.342	Volume: 293.375
Hydrophobic surface: 484.225	Hydrophilic surface: 85.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.