MMsINC Database Search


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MMsINC code: MMs01742536

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1C(=O)/C(/C=C1C)=C/c1oc(cc1)-c1ccccc1OC

InChI:

InChI=1/C17H14O4/c1-11-9-12(17(18)20-11)10-13-7-8-16(21-13)14-5-3-4-6-15(14)19-2/h3-10H,1-2H3/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6411 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -5.52693	SlogP: 3.7992	Reactive groups: 0

Topological Properties
Globularity: 0.0749737	Sterimol/B1: 2.76011	Sterimol/B2: 3.32584	Sterimol/B3: 4.29835
Sterimol/B4: 6.86909	Sterimol/L: 15.1071

Surface and Volume Properties
Accessible surface: 519.835	Positive charged surface: 326.542	Negative charged surface: 193.293	Volume: 271
Hydrophobic surface: 476.098	Hydrophilic surface: 43.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.