MMsINC Database Search


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MMsINC code: MMs00484210

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NC(C(OC)=O)CO

InChI:

InChI=1/C13H18N2O5/c1-20-13(19)11(7-16)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,10-11,16-17H,6-7,14H2,1H3,(H,15,18)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.373 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -1.12752	SlogP: -1.08793	Reactive groups: 0

Topological Properties
Globularity: 0.0641265	Sterimol/B1: 2.12221	Sterimol/B2: 2.71576	Sterimol/B3: 4.66672
Sterimol/B4: 6.42051	Sterimol/L: 16.622

Surface and Volume Properties
Accessible surface: 531.385	Positive charged surface: 378.16	Negative charged surface: 153.225	Volume: 263
Hydrophobic surface: 322.708	Hydrophilic surface: 208.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00484211
BACHEM-ZINC02561132