MMsINC Database Search


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MMsINC code: MMs00931557

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)N)CO

InChI:

InChI=1/C13H17N3O5/c14-12(19)10(7-17)16-11(18)6-15-13(20)21-8-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H2,14,19)(H,15,20)(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.702 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -1.85642	SlogP: -0.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0474594	Sterimol/B1: 2.67911	Sterimol/B2: 3.14609	Sterimol/B3: 4.34386
Sterimol/B4: 4.51329	Sterimol/L: 18.549

Surface and Volume Properties
Accessible surface: 562.987	Positive charged surface: 364.52	Negative charged surface: 198.467	Volume: 267.875
Hydrophobic surface: 302.923	Hydrophilic surface: 260.064

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.