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MMsINC code: MMs03523655

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

O=C(c1ccc(cc1)C)c1n(C)c(cc1)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9451 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -3.03857	SlogP: 0.33229	Reactive groups: 0

Topological Properties
Globularity: 0.0833225	Sterimol/B1: 3.59775	Sterimol/B2: 3.63757	Sterimol/B3: 4.15521
Sterimol/B4: 5.89793	Sterimol/L: 17.3197

Surface and Volume Properties
Accessible surface: 563.906	Positive charged surface: 334.125	Negative charged surface: 229.781	Volume: 299
Hydrophobic surface: 403.438	Hydrophilic surface: 160.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03523654
PUBCHEM-ZINC06070817