MMsINC Database Search


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MMsINC code: MMs00446517

Type: Neutral
Formula: C₉H₆O₃

SMILES:

O1c2c(C=C(O)C1=O)cccc2

InChI:

InChI=1/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3454 kcal/mol

Physical Properties
Molecular Weight: 162.144 g/mol	logS: -2.44508	SlogP: 1.5045	Reactive groups: 0

Topological Properties
Globularity: 0.0104976	Sterimol/B1: 2.33644	Sterimol/B2: 2.42983	Sterimol/B3: 3.13749
Sterimol/B4: 4.73863	Sterimol/L: 10.6395

Surface and Volume Properties
Accessible surface: 326.94	Positive charged surface: 167.648	Negative charged surface: 159.292	Volume: 143.625
Hydrophobic surface: 217.431	Hydrophilic surface: 109.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.