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MMsINC code: MMs00854415

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(Nc1cc(ccc1)C)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C16H21NO3/c1-12-5-4-6-13(9-12)17-14(18)10-16(11-15(19)20)7-2-3-8-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1231 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -4.24163	SlogP: 2.02402	Reactive groups: 0

Topological Properties
Globularity: 0.0612804	Sterimol/B1: 3.3376	Sterimol/B2: 3.48621	Sterimol/B3: 4.02671
Sterimol/B4: 6.01239	Sterimol/L: 14.8911

Surface and Volume Properties
Accessible surface: 498.242	Positive charged surface: 307.015	Negative charged surface: 191.227	Volume: 274.625
Hydrophobic surface: 404.979	Hydrophilic surface: 93.263

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

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:

MMs00854414
CHEMDIV-ZINC00520773