MMsINC Database Search


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MMsINC code: MMs00850851

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1c2c(C=C(C(=O)CC)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3645 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.32107	SlogP: 1.9681	Reactive groups: 1

Topological Properties
Globularity: 0.0150853	Sterimol/B1: 2.42052	Sterimol/B2: 2.47875	Sterimol/B3: 3.69688
Sterimol/B4: 4.14751	Sterimol/L: 13.5881

Surface and Volume Properties
Accessible surface: 399.349	Positive charged surface: 226.527	Negative charged surface: 172.821	Volume: 191.125
Hydrophobic surface: 295.186	Hydrophilic surface: 104.163

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.