MMsINC Database Search


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MMsINC code: MMs02209680

Type: Tautomer
Formula: C₁₄H₁₀O₄

SMILES:

OC(=O)C(=O)CC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H10O4/c15-12(8-13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8991 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -3.77678	SlogP: 2.0663	Reactive groups: 0

Topological Properties
Globularity: 0.00554013	Sterimol/B1: 2.34122	Sterimol/B2: 2.40246	Sterimol/B3: 3.33045
Sterimol/B4: 6.57527	Sterimol/L: 14.5461

Surface and Volume Properties
Accessible surface: 444.595	Positive charged surface: 223.877	Negative charged surface: 209.647	Volume: 217.875
Hydrophobic surface: 286.265	Hydrophilic surface: 158.33

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

search links for this molecule:

Parent related molecule:

MMs02209679
NANOSIN-ZINC04720840