MMsINC Database Search


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MMsINC code: MMs03420888

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)c1occc1cc2

InChI:

InChI=1/C14H10O5/c1-2-17-13(15)10-7-9-11(19-14(10)16)4-3-8-5-6-18-12(8)9/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2929 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -4.9613	SlogP: 2.2983	Reactive groups: 0

Topological Properties
Globularity: 0.00981128	Sterimol/B1: 2.43674	Sterimol/B2: 2.57271	Sterimol/B3: 4.46954
Sterimol/B4: 4.73803	Sterimol/L: 15.7355

Surface and Volume Properties
Accessible surface: 467.868	Positive charged surface: 263.126	Negative charged surface: 198.395	Volume: 228.375
Hydrophobic surface: 342.494	Hydrophilic surface: 125.374

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.