MMsINC Database Search


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MMsINC code: MMs02091608

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0108 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.36004	SlogP: 3.32	Reactive groups: 1

Topological Properties
Globularity: 0.0317581	Sterimol/B1: 2.13841	Sterimol/B2: 2.59738	Sterimol/B3: 3.36842
Sterimol/B4: 7.42935	Sterimol/L: 15.9701

Surface and Volume Properties
Accessible surface: 516.428	Positive charged surface: 336.819	Negative charged surface: 179.608	Volume: 269.25
Hydrophobic surface: 468.252	Hydrophilic surface: 48.176

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.