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MMsINC code: MMs00716069

Type: Ionized
Formula: C₁₆H₂₂NO₃-

SMILES:

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

InChI:

InChI=1/C16H23NO3/c1-4-11(2)13-5-7-14(8-6-13)12(3)17-15(18)9-10-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9559 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -3.89793	SlogP: 2.0029	Reactive groups: 0

Topological Properties
Globularity: 0.0586473	Sterimol/B1: 3.23118	Sterimol/B2: 4.09801	Sterimol/B3: 4.54628
Sterimol/B4: 4.98496	Sterimol/L: 18.327

Surface and Volume Properties
Accessible surface: 566.65	Positive charged surface: 356.598	Negative charged surface: 210.052	Volume: 287.25
Hydrophobic surface: 373.26	Hydrophilic surface: 193.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00716068
CHEMBRIDGE-ZINC02769961