MMsINC Database Search


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MMsINC code: MMs00004966

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)C

InChI:

InChI=1/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8004 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.65225	SlogP: 1.6179	Reactive groups: 0

Topological Properties
Globularity: 0.0248901	Sterimol/B1: 2.35326	Sterimol/B2: 2.61645	Sterimol/B3: 3.87238
Sterimol/B4: 4.08443	Sterimol/L: 11.8586

Surface and Volume Properties
Accessible surface: 340.834	Positive charged surface: 205.632	Negative charged surface: 135.202	Volume: 150.75
Hydrophobic surface: 243.4	Hydrophilic surface: 97.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.