MMsINC Database Search


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MMsINC code: MMs02320296

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

Oc1cc-2c(cc1)C(=O)c1c-2cccc1

InChI:

InChI=1/C13H8O2/c14-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(11)15/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2569 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -3.87662	SlogP: 2.6036	Reactive groups: 0

Topological Properties
Globularity: 0.00355764	Sterimol/B1: 2.15952	Sterimol/B2: 2.21086	Sterimol/B3: 2.62698
Sterimol/B4: 6.18988	Sterimol/L: 11.9784

Surface and Volume Properties
Accessible surface: 384.76	Positive charged surface: 195.785	Negative charged surface: 177.45	Volume: 185.25
Hydrophobic surface: 287.796	Hydrophilic surface: 96.964

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.