MMsINC Database Search


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MMsINC code: MMs02741684

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1cc(ccc1O)C(O)C=O

InChI:

InChI=1/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9948 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.46455	SlogP: 0.4256	Reactive groups: 1

Topological Properties
Globularity: 0.087597	Sterimol/B1: 2.81507	Sterimol/B2: 3.02658	Sterimol/B3: 3.09963
Sterimol/B4: 4.84639	Sterimol/L: 10.6682

Surface and Volume Properties
Accessible surface: 342.255	Positive charged surface: 202.579	Negative charged surface: 139.676	Volume: 145.5
Hydrophobic surface: 144.241	Hydrophilic surface: 198.014

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.