MMsINC Database Search


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MMsINC code: MMs01730278

Type: Neutral
Formula: C₁₁H₆O₃

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2

InChI:

InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7001 kcal/mol

Physical Properties
Molecular Weight: 186.166 g/mol	logS: -4.21633	SlogP: 2.365	Reactive groups: 0

Topological Properties
Globularity: 1.18247e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09854	Sterimol/B3: 2.56479
Sterimol/B4: 5.42645	Sterimol/L: 12.2351

Surface and Volume Properties
Accessible surface: 359.3	Positive charged surface: 166.084	Negative charged surface: 186.557	Volume: 168.75
Hydrophobic surface: 280.026	Hydrophilic surface: 79.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.