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MMsINC code: MMs01227055

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(NC(C(=O)[O-])C)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O4/c1-11-7-9-13(10-8-11)16(21)20-15-6-4-3-5-14(15)17(22)19-12(2)18(23)24/h3-10,12H,1-2H3,(H,19,22)(H,20,21)(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8921 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -4.55842	SlogP: 1.11552	Reactive groups: 0

Topological Properties
Globularity: 0.0506715	Sterimol/B1: 3.08396	Sterimol/B2: 3.63642	Sterimol/B3: 4.89862
Sterimol/B4: 7.89364	Sterimol/L: 15.4284

Surface and Volume Properties
Accessible surface: 582.88	Positive charged surface: 315.136	Negative charged surface: 267.743	Volume: 308.5
Hydrophobic surface: 424.079	Hydrophilic surface: 158.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01227054
ENAMINE-ZINC00226479