MMsINC Database Search


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MMsINC code: MMs03524968

Type: Neutral
Formula: C₁₂H₈O₃

SMILES:

O1c2c3c(occ3C)ccc2C=CC1=O

InChI:

InChI=1/C12H8O3/c1-7-6-14-9-4-2-8-3-5-10(13)15-12(8)11(7)9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8616 kcal/mol

Physical Properties
Molecular Weight: 200.193 g/mol	logS: -4.3768	SlogP: 2.67342	Reactive groups: 0

Topological Properties
Globularity: 0.0119685	Sterimol/B1: 2.10267	Sterimol/B2: 2.51209	Sterimol/B3: 3.27604
Sterimol/B4: 6.85225	Sterimol/L: 11.1225

Surface and Volume Properties
Accessible surface: 379.909	Positive charged surface: 194.895	Negative charged surface: 179.209	Volume: 183.125
Hydrophobic surface: 310.899	Hydrophilic surface: 69.01

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.