MMsINC Database Search


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MMsINC code: MMs00003741

Type: Neutral
Formula: C₉H₆O₂

SMILES:

O1c2c(C=CC1=O)cccc2

InChI:

InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7677 kcal/mol

Physical Properties
Molecular Weight: 146.145 g/mol	logS: -2.771	SlogP: 1.6188	Reactive groups: 0

Topological Properties
Globularity: 1.69507e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 3.18194
Sterimol/B4: 4.72307	Sterimol/L: 9.9229

Surface and Volume Properties
Accessible surface: 316.026	Positive charged surface: 155.536	Negative charged surface: 160.49	Volume: 136.75
Hydrophobic surface: 249.149	Hydrophilic surface: 66.877

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.