MMsINC Database Search


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MMsINC code: MMs00089424

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1ccccc1N1CC(CC1=O)C(O)=O

InChI:

InChI=1/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0458 kcal/mol

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

Topological Properties
Globularity: 0.111808	Sterimol/B1: 2.43588	Sterimol/B2: 3.49678	Sterimol/B3: 4.1391
Sterimol/B4: 7.38927	Sterimol/L: 13.2225

Surface and Volume Properties
Accessible surface: 448.363	Positive charged surface: 296.662	Negative charged surface: 151.7	Volume: 216.375
Hydrophobic surface: 315.801	Hydrophilic surface: 132.562

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

MMs00089425
ASINEX-ZINC00194136