MMsINC Database Search


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MMsINC code: MMs02741984

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

Oc1c2c(C(=O)C(=O)C(C)C2=O)c(cc1)C

InChI:

InChI=1/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,6,13H,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8404 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.67055	SlogP: 1.28482	Reactive groups: 0

Topological Properties
Globularity: 0.129408	Sterimol/B1: 2.54547	Sterimol/B2: 3.14434	Sterimol/B3: 3.48132
Sterimol/B4: 6.94327	Sterimol/L: 10.0757

Surface and Volume Properties
Accessible surface: 389.464	Positive charged surface: 209.117	Negative charged surface: 180.347	Volume: 195.875
Hydrophobic surface: 227.336	Hydrophilic surface: 162.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02741985
PUBCHEM-ZINC00899227