MMsINC Database Search


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MMsINC code: MMs00008871

Type: Neutral
Formula: C₁₂H₆O₂

SMILES:

O=C1c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5421 kcal/mol

Physical Properties
Molecular Weight: 182.178 g/mol	logS: -4.02142	SlogP: 2.2188	Reactive groups: 0

Topological Properties
Globularity: 4.77177e-07	Sterimol/B1: 2.09736	Sterimol/B2: 2.09902	Sterimol/B3: 3.34269
Sterimol/B4: 6.20382	Sterimol/L: 9.6789

Surface and Volume Properties
Accessible surface: 350.787	Positive charged surface: 159.922	Negative charged surface: 180.044	Volume: 163.5
Hydrophobic surface: 250.738	Hydrophilic surface: 100.049

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.