MMsINC Database Search


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MMsINC code: MMs00022602

Type: Neutral
Formula: C₉H₈O₄

SMILES:

O1c2c(OC1)cc(cc2OC)C=O

InChI:

InChI=1/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9628 kcal/mol

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.39647	SlogP: 1.2364	Reactive groups: 1

Topological Properties
Globularity: 0.0337171	Sterimol/B1: 2.3367	Sterimol/B2: 2.5338	Sterimol/B3: 2.66696
Sterimol/B4: 7.38986	Sterimol/L: 10.0257

Surface and Volume Properties
Accessible surface: 357.473	Positive charged surface: 257.241	Negative charged surface: 100.232	Volume: 159.5
Hydrophobic surface: 230.623	Hydrophilic surface: 126.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.