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MMsINC code: MMs02126595

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O=C1c2c(cccc2)C(=O)C1C(=O)CC

InChI:

InChI=1/C12H10O3/c1-2-9(13)10-11(14)7-5-3-4-6-8(7)12(10)15/h3-6,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4788 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -2.4405	SlogP: 1.6609	Reactive groups: 1

Topological Properties
Globularity: 0.0701943	Sterimol/B1: 2.39489	Sterimol/B2: 3.99426	Sterimol/B3: 4.21663
Sterimol/B4: 4.31921	Sterimol/L: 12.9464

Surface and Volume Properties
Accessible surface: 399.452	Positive charged surface: 216.173	Negative charged surface: 183.279	Volume: 191.5
Hydrophobic surface: 277.617	Hydrophilic surface: 121.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02126597
MAYBRIDGE-ZINC00040586