MMsINC Database Search


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MMsINC code: MMs00010011

Type: Neutral
Formula: C₈H₆O₂

SMILES:

O=C(C=O)c1ccccc1

InChI:

InChI=1/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0929 kcal/mol

Physical Properties
Molecular Weight: 134.134 g/mol	logS: -1.72234	SlogP: 1.0682	Reactive groups: 1

Topological Properties
Globularity: 2.08769e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09867	Sterimol/B3: 3.51032
Sterimol/B4: 4.22975	Sterimol/L: 10.5951

Surface and Volume Properties
Accessible surface: 305.98	Positive charged surface: 149.089	Negative charged surface: 156.891	Volume: 130.125
Hydrophobic surface: 199.075	Hydrophilic surface: 106.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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.