MMsINC Database Search


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MMsINC code: MMs02138744

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)C(CC(=O)N)CC(O)=O

InChI:

InChI=1/C12H15NO4/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H2,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1455 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.38309	SlogP: 1.1289	Reactive groups: 0

Topological Properties
Globularity: 0.155939	Sterimol/B1: 2.45466	Sterimol/B2: 4.10405	Sterimol/B3: 4.79699
Sterimol/B4: 5.89677	Sterimol/L: 13.7905

Surface and Volume Properties
Accessible surface: 451.932	Positive charged surface: 313.164	Negative charged surface: 138.768	Volume: 222.75
Hydrophobic surface: 255.623	Hydrophilic surface: 196.309

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02138745
MAYBRIDGE-ZINC00137891