MMsINC Database Search


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MMsINC code: MMs00003973

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

o1c2c(cc1C(=O)C)cccc2

InChI:

InChI=1/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2383 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -3.2954	SlogP: 2.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0106411	Sterimol/B1: 2.09849	Sterimol/B2: 2.51213	Sterimol/B3: 3.42549
Sterimol/B4: 4.55498	Sterimol/L: 11.7922

Surface and Volume Properties
Accessible surface: 351.533	Positive charged surface: 192.004	Negative charged surface: 153.706	Volume: 157.75
Hydrophobic surface: 303.32	Hydrophilic surface: 48.213

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.