MMsINC Database Search


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MMsINC code: MMs00441513

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2967 kcal/mol

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

Topological Properties
Globularity: 0.0552713	Sterimol/B1: 2.2372	Sterimol/B2: 3.31612	Sterimol/B3: 3.56705
Sterimol/B4: 4.97344	Sterimol/L: 14.0075

Surface and Volume Properties
Accessible surface: 429.214	Positive charged surface: 239.445	Negative charged surface: 189.769	Volume: 209.125
Hydrophobic surface: 242.294	Hydrophilic surface: 186.92

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

MMs00441514
ASINEX-ZINC05920701