MMsINC Database Search


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MMsINC code: MMs02465248

Type: Tautomer
Formula: C₁₁H₁₀O₄

SMILES:

OC(=O)C/C(/O)=C/C(=O)c1ccccc1

InChI:

InChI=1/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-6,12H,7H2,(H,14,15)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7294 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.74745	SlogP: 1.7859	Reactive groups: 1

Topological Properties
Globularity: 0.0418251	Sterimol/B1: 2.90123	Sterimol/B2: 3.27735	Sterimol/B3: 3.34212
Sterimol/B4: 4.67803	Sterimol/L: 13.4135

Surface and Volume Properties
Accessible surface: 415.293	Positive charged surface: 227.519	Negative charged surface: 187.774	Volume: 189.75
Hydrophobic surface: 250.475	Hydrophilic surface: 164.818

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02465245
NCID-ZINC05479591