MMsINC Database Search


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MMsINC code: MMs02356353

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

OC(=O)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H10O3/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8766 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -4.11201	SlogP: 2.6209	Reactive groups: 0

Topological Properties
Globularity: 0.000405213	Sterimol/B1: 2.11256	Sterimol/B2: 2.19588	Sterimol/B3: 3.58524
Sterimol/B4: 4.43805	Sterimol/L: 15.0568

Surface and Volume Properties
Accessible surface: 431.686	Positive charged surface: 198.326	Negative charged surface: 222.289	Volume: 214.375
Hydrophobic surface: 295.511	Hydrophilic surface: 136.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02356354
NCID-ZINC01733969