MMsINC Database Search


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MMsINC code: MMs02617256

Type: Ionized
Formula: C₁₇H₂₁N₂O₆-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H22N2O6/c1-17(2,3)25-16(22)18-10-12(9-14(18)15(20)21)7-11-5-4-6-13(8-11)19(23)24/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/p-1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2524 kcal/mol

Physical Properties
Molecular Weight: 349.363 g/mol	logS: -4.0184	SlogP: 1.51277	Reactive groups: 0

Topological Properties
Globularity: 0.144641	Sterimol/B1: 2.75485	Sterimol/B2: 4.93669	Sterimol/B3: 5.44254
Sterimol/B4: 7.82692	Sterimol/L: 13.1597

Surface and Volume Properties
Accessible surface: 597.645	Positive charged surface: 325.656	Negative charged surface: 271.99	Volume: 320.625
Hydrophobic surface: 371.906	Hydrophilic surface: 225.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02617255
PEPTECH-ZINC04241408