MMsINC Database Search


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MMsINC code: MMs02274179

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1C(C(C(O)=O)C1=O)c1ccccc1

InChI:

InChI=1/C10H8O4/c11-9(12)7-8(14-10(7)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,11,12)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3744 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -1.66777	SlogP: 1.0808	Reactive groups: 0

Topological Properties
Globularity: 0.271898	Sterimol/B1: 3.27988	Sterimol/B2: 3.45129	Sterimol/B3: 4.09743
Sterimol/B4: 4.34668	Sterimol/L: 11.359

Surface and Volume Properties
Accessible surface: 362.344	Positive charged surface: 158.512	Negative charged surface: 166.259	Volume: 168.75
Hydrophobic surface: 211.992	Hydrophilic surface: 150.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02274180
NCID-ZINC01628345