MMsINC Database Search


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MMsINC code: MMs02101631

Type: Neutral
Formula: C₁₄H₈O₃

SMILES:

O1C=C(C=O)C(=O)c2c1c1c(cc2)cccc1

InChI:

InChI=1/C14H8O3/c15-7-10-8-17-14-11-4-2-1-3-9(11)5-6-12(14)13(10)16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.873 kcal/mol

Physical Properties
Molecular Weight: 224.215 g/mol	logS: -4.40181	SlogP: 2.4977	Reactive groups: 1

Topological Properties
Globularity: 5.34757e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10339	Sterimol/B3: 3.61448
Sterimol/B4: 5.01923	Sterimol/L: 13.3361

Surface and Volume Properties
Accessible surface: 403.709	Positive charged surface: 200.807	Negative charged surface: 191.83	Volume: 204.625
Hydrophobic surface: 305.011	Hydrophilic surface: 98.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.