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MMsINC code: MMs02823640

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])CCc1ccccc1

InChI:

InChI=1/C18H19NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3067 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.56006	SlogP: 1.09654	Reactive groups: 0

Topological Properties
Globularity: 0.0913543	Sterimol/B1: 3.10962	Sterimol/B2: 4.03096	Sterimol/B3: 5.34362
Sterimol/B4: 6.00944	Sterimol/L: 14.5587

Surface and Volume Properties
Accessible surface: 556.332	Positive charged surface: 311.73	Negative charged surface: 244.602	Volume: 298.75
Hydrophobic surface: 441.693	Hydrophilic surface: 114.639

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

search links for this molecule:

Parent related molecule:

MMs02823639
PUBCHEM-ZINC01845204