MMsINC Database Search


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MMsINC code: MMs01972472

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1ccccc1NC(=O)CCC(O)=O

InChI:

InChI=1/C11H13NO4/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8602 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.39703	SlogP: 1.4985	Reactive groups: 0

Topological Properties
Globularity: 0.0199155	Sterimol/B1: 2.56743	Sterimol/B2: 2.65693	Sterimol/B3: 2.91983
Sterimol/B4: 7.31395	Sterimol/L: 14.2167

Surface and Volume Properties
Accessible surface: 451.575	Positive charged surface: 308.568	Negative charged surface: 143.007	Volume: 208.25
Hydrophobic surface: 305.081	Hydrophilic surface: 146.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01972473
IFLAB-ZINC00064852