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MMsINC code: MMs00440232

Type: Ionized
Formula: C₁₇H₁₉N₂O₄-

SMILES:

O(C(C)C)c1ccc(cc1)CC=1NC(=O)C(CC(=O)[O-])=C(N=1)C

InChI:

InChI=1/C17H20N2O4/c1-10(2)23-13-6-4-12(5-7-13)8-15-18-11(3)14(9-16(20)21)17(22)19-15/h4-7,10H,8-9H2,1-3H3,(H,20,21)(H,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4295 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -3.65473	SlogP: 0.95857	Reactive groups: 0

Topological Properties
Globularity: 0.0946827	Sterimol/B1: 2.13279	Sterimol/B2: 2.49362	Sterimol/B3: 5.66437
Sterimol/B4: 6.57757	Sterimol/L: 16.5956

Surface and Volume Properties
Accessible surface: 581.428	Positive charged surface: 353.617	Negative charged surface: 227.811	Volume: 305
Hydrophobic surface: 388.641	Hydrophilic surface: 192.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00440231
ASINEX-ZINC05045283