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MMsINC code: MMs03406636

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-13(2)12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7747 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -5.7731	SlogP: 2.248	Reactive groups: 0

Topological Properties
Globularity: 0.0790073	Sterimol/B1: 2.43816	Sterimol/B2: 4.01872	Sterimol/B3: 5.27507
Sterimol/B4: 5.90732	Sterimol/L: 17.2222

Surface and Volume Properties
Accessible surface: 581.961	Positive charged surface: 322.182	Negative charged surface: 254.865	Volume: 316
Hydrophobic surface: 438.658	Hydrophilic surface: 143.303

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:

MMs03406635
PUBCHEM-ZINC05833261