MMsINC Database Search


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MMsINC code: MMs02323365

Type: Neutral
Formula: C₉H₆O₂

SMILES:

O=C1Cc2c(cccc2)C1=O

InChI:

InChI=1/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3208 kcal/mol

Physical Properties
Molecular Weight: 146.145 g/mol	logS: -2.20501	SlogP: 0.99447	Reactive groups: 0

Topological Properties
Globularity: 0.0230919	Sterimol/B1: 2.37721	Sterimol/B2: 2.3799	Sterimol/B3: 3.18982
Sterimol/B4: 5.01823	Sterimol/L: 10.1444

Surface and Volume Properties
Accessible surface: 317.18	Positive charged surface: 162.993	Negative charged surface: 154.187	Volume: 137.25
Hydrophobic surface: 216.241	Hydrophilic surface: 100.939

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.