MMsINC Database Search


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MMsINC code: MMs02690334

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccccc1)c(OC)cc(OC)c2

InChI:

InChI=1/C17H14O4/c1-19-12-9-13(20-2)16-14(10-12)21-15(17(16)18)8-11-6-4-3-5-7-11/h3-10H,1-2H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.168 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.64925	SlogP: 3.32	Reactive groups: 1

Topological Properties
Globularity: 0.00608456	Sterimol/B1: 2.36038	Sterimol/B2: 2.42052	Sterimol/B3: 2.45212
Sterimol/B4: 7.1206	Sterimol/L: 15.3534

Surface and Volume Properties
Accessible surface: 521.006	Positive charged surface: 346.238	Negative charged surface: 174.768	Volume: 265.625
Hydrophobic surface: 463.405	Hydrophilic surface: 57.601

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.