MMsINC Database Search


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MMsINC code: MMs02469731

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C)c1ccccc1\C=C/C(=O)C=1C=CC=CC(=O)C=1O

InChI:

InChI=1/C17H14O4/c1-21-16-9-5-2-6-12(16)10-11-14(18)13-7-3-4-8-15(19)17(13)20/h2-11H,1H3,(H,19,20)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.788 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.92731	SlogP: 2.7847	Reactive groups: 1

Topological Properties
Globularity: 0.0851815	Sterimol/B1: 2.1793	Sterimol/B2: 2.82926	Sterimol/B3: 5.11336
Sterimol/B4: 5.52539	Sterimol/L: 14.9085

Surface and Volume Properties
Accessible surface: 506.257	Positive charged surface: 314.375	Negative charged surface: 191.882	Volume: 268
Hydrophobic surface: 420.716	Hydrophilic surface: 85.541

Pharmacophoric Properties
Hydrogen bond donors: 3	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.