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BACHEM-ZINC02384808

MMsINC code: MMs00482875

Type: Ionized
Formula: C₁₅H₁₈N₃O₆-

SMILES:

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

InChI:

InChI=1/C15H19N3O6/c1-10(14(21)22)18-13(20)8-16-12(19)7-17-15(23)24-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,23)(H,18,20)(H,21,22)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0476 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.324 g/mol	logS: -2.53647	SlogP: -1.45	Reactive groups: 0

Topological Properties
Globularity: 0.0287277	Sterimol/B1: 2.91783	Sterimol/B2: 3.77925	Sterimol/B3: 4.61911
Sterimol/B4: 4.8967	Sterimol/L: 21.4494

Surface and Volume Properties
Accessible surface: 634.024	Positive charged surface: 378.412	Negative charged surface: 255.612	Volume: 305.125
Hydrophobic surface: 356.679	Hydrophilic surface: 277.345

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00482874
BACHEM-ZINC02384808