MMsINC Database Search


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MMsINC code: MMs00042891

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C12H13NO4/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3904 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.31444	SlogP: 1.1327	Reactive groups: 0

Topological Properties
Globularity: 0.0242234	Sterimol/B1: 2.70972	Sterimol/B2: 3.15565	Sterimol/B3: 4.01795
Sterimol/B4: 4.37463	Sterimol/L: 15.6314

Surface and Volume Properties
Accessible surface: 440.34	Positive charged surface: 291.377	Negative charged surface: 148.963	Volume: 215.75
Hydrophobic surface: 302.781	Hydrophilic surface: 137.559

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

MMs00042892
APOLLO-ZINC00112572