MMsINC Database Search


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MMsINC code: MMs02402933

Type: Tautomer
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1\C(=C(\O)/C)\C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C13H13NO3/c1-8(15)11-12(16)10(14-13(11)17)7-9-5-3-2-4-6-9/h2-6,10,15H,7H2,1H3,(H,14,17)/b11-8+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.638 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.26952	SlogP: 1.12857	Reactive groups: 1

Topological Properties
Globularity: 0.0425022	Sterimol/B1: 2.73075	Sterimol/B2: 3.01083	Sterimol/B3: 3.19565
Sterimol/B4: 5.16334	Sterimol/L: 14.163

Surface and Volume Properties
Accessible surface: 437.189	Positive charged surface: 246.449	Negative charged surface: 190.74	Volume: 218
Hydrophobic surface: 311.494	Hydrophilic surface: 125.695

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

search links for this molecule:

Parent related molecule:

MMs02402931
NCID-ZINC04771977