MMsINC Database Search


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MMsINC code: MMs00055642

Type: Neutral
Formula: C₁₁H₈O₂

SMILES:

Oc1cc2c(cc(cc2)C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7373 kcal/mol

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

Topological Properties
Globularity: 0.00450823	Sterimol/B1: 2.12431	Sterimol/B2: 2.2134	Sterimol/B3: 2.94129
Sterimol/B4: 5.42415	Sterimol/L: 12.1084

Surface and Volume Properties
Accessible surface: 354.407	Positive charged surface: 192.579	Negative charged surface: 150.757	Volume: 166
Hydrophobic surface: 242.181	Hydrophilic surface: 112.226

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.