MMsINC Database Search


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MMsINC code: MMs02469732

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)C=1C=CC=CC(=O)C=1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.472 kcal/mol

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

Topological Properties
Globularity: 0.0564984	Sterimol/B1: 2.51664	Sterimol/B2: 2.72848	Sterimol/B3: 3.83522
Sterimol/B4: 7.20232	Sterimol/L: 15.1418

Surface and Volume Properties
Accessible surface: 509.056	Positive charged surface: 314.073	Negative charged surface: 194.982	Volume: 267.625
Hydrophobic surface: 415.969	Hydrophilic surface: 93.087

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.