MMsINC Database Search


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MMsINC code: MMs02162712

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O1c2c(OCC1)cccc2C=O

InChI:

InChI=1/C9H8O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,6H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1031 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.64059	SlogP: 1.2703	Reactive groups: 1

Topological Properties
Globularity: 0.0470285	Sterimol/B1: 2.8534	Sterimol/B2: 2.94231	Sterimol/B3: 2.95968
Sterimol/B4: 5.94805	Sterimol/L: 9.94365

Surface and Volume Properties
Accessible surface: 338.634	Positive charged surface: 236.54	Negative charged surface: 102.094	Volume: 152.875
Hydrophobic surface: 262.411	Hydrophilic surface: 76.223

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.