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MMsINC code: MMs02121941

Type: Ionized
Formula: C₁₉H₂₆NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)C)C1CCCCC1

InChI:

InChI=1/C19H27NO3/c1-13(2)14-8-10-15(11-9-14)17(12-18(21)22)20-19(23)16-6-4-3-5-7-16/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4131 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -5.0281	SlogP: 2.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0670235	Sterimol/B1: 2.25828	Sterimol/B2: 2.48538	Sterimol/B3: 4.54187
Sterimol/B4: 8.9871	Sterimol/L: 16.7176

Surface and Volume Properties
Accessible surface: 603.714	Positive charged surface: 404.668	Negative charged surface: 199.047	Volume: 327.25
Hydrophobic surface: 448.37	Hydrophilic surface: 155.344

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

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Parent related molecule:

MMs02121940
KEYORGANICS-ZINC04089505