MMsINC Database Search


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MMsINC code: MMs00453459

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

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

InChI:

InChI=1/C18H14O4/c19-15(13-7-3-1-4-8-13)11-17(21)18(22)12-16(20)14-9-5-2-6-10-14/h1-11,21H,12H2/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9509 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.18221	SlogP: 3.1533	Reactive groups: 1

Topological Properties
Globularity: 0.00309422	Sterimol/B1: 2.30892	Sterimol/B2: 2.43812	Sterimol/B3: 2.80781
Sterimol/B4: 7.38319	Sterimol/L: 17.0051

Surface and Volume Properties
Accessible surface: 535.881	Positive charged surface: 269.219	Negative charged surface: 266.662	Volume: 278.625
Hydrophobic surface: 407.465	Hydrophilic surface: 128.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00453460
AURORAFEINCHEMIE-ZINC02431519