MMsINC Database Search


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MMsINC code: MMs02673596

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cccc2)C(=O)C=C1c1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9295 kcal/mol

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

Topological Properties
Globularity: 0.0586708	Sterimol/B1: 2.59607	Sterimol/B2: 2.90541	Sterimol/B3: 4.16671
Sterimol/B4: 7.18463	Sterimol/L: 15.5226

Surface and Volume Properties
Accessible surface: 515.625	Positive charged surface: 345.022	Negative charged surface: 170.603	Volume: 265.25
Hydrophobic surface: 459.749	Hydrophilic surface: 55.876

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.