MMsINC Database Search


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MMsINC code: MMs02341229

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1ccccc1C(O)C(O)=O

InChI:

InChI=1/C8H8O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1655 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.78979	SlogP: 0.6057	Reactive groups: 0

Topological Properties
Globularity: 0.178145	Sterimol/B1: 2.47509	Sterimol/B2: 2.97258	Sterimol/B3: 3.33541
Sterimol/B4: 5.27919	Sterimol/L: 9.97231

Surface and Volume Properties
Accessible surface: 337.707	Positive charged surface: 186.04	Negative charged surface: 151.667	Volume: 147.75
Hydrophobic surface: 167.599	Hydrophilic surface: 170.108

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02341230
NCID-ZINC01715343