MMsINC Database Search


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MMsINC code: MMs02142987

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(N1CCCc2c1cccc2)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C16H21NO3/c1-16(2,11-15(19)20)10-14(18)17-9-5-7-12-6-3-4-8-13(12)17/h3-4,6,8H,5,7,9-11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1672 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.11896	SlogP: 1.52207	Reactive groups: 0

Topological Properties
Globularity: 0.0703924	Sterimol/B1: 2.2139	Sterimol/B2: 4.33247	Sterimol/B3: 4.85997
Sterimol/B4: 5.74369	Sterimol/L: 14.9569

Surface and Volume Properties
Accessible surface: 504.946	Positive charged surface: 315.34	Negative charged surface: 189.606	Volume: 275.75
Hydrophobic surface: 374.743	Hydrophilic surface: 130.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02142986
MAYBRIDGE-ZINC00155885