MMsINC Database Search


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MMsINC code: MMs02223289

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)C(C)=C

InChI:

InChI=1/C11H10O3/c1-7(2)10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,1H2,2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6625 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.17237	SlogP: 2.1436	Reactive groups: 1

Topological Properties
Globularity: 0.0301957	Sterimol/B1: 2.19338	Sterimol/B2: 2.29203	Sterimol/B3: 3.17963
Sterimol/B4: 5.35035	Sterimol/L: 13.2711

Surface and Volume Properties
Accessible surface: 379.886	Positive charged surface: 197.2	Negative charged surface: 182.687	Volume: 183.75
Hydrophobic surface: 214.334	Hydrophilic surface: 165.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02223290
NCID-ZINC01561051