MMsINC Database Search


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MMsINC code: MMs00441511

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O=C1N(C(=O)CC1C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H11NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2819 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.95214	SlogP: 1.2842	Reactive groups: 0

Topological Properties
Globularity: 0.086913	Sterimol/B1: 2.40148	Sterimol/B2: 3.22716	Sterimol/B3: 3.96892
Sterimol/B4: 5.17436	Sterimol/L: 14.0714

Surface and Volume Properties
Accessible surface: 432.841	Positive charged surface: 240.519	Negative charged surface: 192.322	Volume: 207.125
Hydrophobic surface: 245.989	Hydrophilic surface: 186.852

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00441512
ASINEX-ZINC05919777