MMsINC Database Search


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MMsINC code: MMs00004179

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

o1cccc1C(O)C(=O)c1occc1

InChI:

InChI=1/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2955 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.75829	SlogP: 1.8844	Reactive groups: 0

Topological Properties
Globularity: 0.143545	Sterimol/B1: 2.51456	Sterimol/B2: 3.07599	Sterimol/B3: 3.57785
Sterimol/B4: 5.92606	Sterimol/L: 11.1876

Surface and Volume Properties
Accessible surface: 378.7	Positive charged surface: 176.492	Negative charged surface: 202.207	Volume: 173.5
Hydrophobic surface: 288.646	Hydrophilic surface: 90.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.