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PUBCHEM-ZINC04825653

MMsINC code: MMs03175992

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1cc(C(O)=O)c(cc1O)C

InChI:

InChI=1/C8H8O4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5263 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -1.1043	SlogP: 1.10442	Reactive groups: 0

Topological Properties
Globularity: 0.0286638	Sterimol/B1: 2.13419	Sterimol/B2: 2.42792	Sterimol/B3: 2.47782
Sterimol/B4: 5.94941	Sterimol/L: 9.71934

Surface and Volume Properties
Accessible surface: 336.727	Positive charged surface: 205.326	Negative charged surface: 131.401	Volume: 146.5
Hydrophobic surface: 153.994	Hydrophilic surface: 182.733

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

MMs03175993
PUBCHEM-ZINC04825653