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PUBCHEM-ZINC06575079

MMsINC code: MMs03804742

Type: Ionized
Formula: C₁₇H₂₀N₃O₆-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C17H21N3O6/c21-14(9-19-17(25)26-11-12-5-2-1-3-6-12)18-10-15(22)20-8-4-7-13(20)16(23)24/h1-3,5-6,13H,4,7-11H2,(H,18,21)(H,19,25)(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3781 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.362 g/mol	logS: -2.65565	SlogP: -0.9637	Reactive groups: 0

Topological Properties
Globularity: 0.0295493	Sterimol/B1: 2.51132	Sterimol/B2: 3.62318	Sterimol/B3: 3.75873
Sterimol/B4: 6.14066	Sterimol/L: 20.7278

Surface and Volume Properties
Accessible surface: 656.026	Positive charged surface: 401.876	Negative charged surface: 254.15	Volume: 329.625
Hydrophobic surface: 422.903	Hydrophilic surface: 233.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03804741
PUBCHEM-ZINC06575079