MMsINC Database Search


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MMsINC code: MMs02094294

Type: Neutral
Formula: C₁₂H₈O₂

SMILES:

O1CC(=O)c2c1c1c(cc2)cccc1

InChI:

InChI=1/C12H8O2/c13-11-7-14-12-9-4-2-1-3-8(9)5-6-10(11)12/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6324 kcal/mol

Physical Properties
Molecular Weight: 184.194 g/mol	logS: -3.76689	SlogP: 2.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0115447	Sterimol/B1: 2.37771	Sterimol/B2: 2.38039	Sterimol/B3: 3.81507
Sterimol/B4: 4.69941	Sterimol/L: 11.6088

Surface and Volume Properties
Accessible surface: 366.516	Positive charged surface: 202.068	Negative charged surface: 153.377	Volume: 175.25
Hydrophobic surface: 311.017	Hydrophilic surface: 55.499

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.