MMsINC Database Search


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MMsINC code: MMs02368451

Type: Neutral
Formula: C₁₁H₈O₂

SMILES:

Oc1cc2c(cc1C=O)cccc2

InChI:

InChI=1/C11H8O2/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h1-7,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9945 kcal/mol

Physical Properties
Molecular Weight: 172.183 g/mol	logS: -2.90692	SlogP: 2.3579	Reactive groups: 1

Topological Properties
Globularity: 0.0049016	Sterimol/B1: 2.097	Sterimol/B2: 2.25839	Sterimol/B3: 3.17307
Sterimol/B4: 4.93049	Sterimol/L: 11.425

Surface and Volume Properties
Accessible surface: 358.488	Positive charged surface: 198.055	Negative charged surface: 149.361	Volume: 165.625
Hydrophobic surface: 259.293	Hydrophilic surface: 99.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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.