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MMsINC code: MMs01073707

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H23NO3/c1-11(2)12-7-9-13(10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h7-11,14-15H,3-6H2,1-2H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9381 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.4434	SlogP: 2.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0728535	Sterimol/B1: 2.38561	Sterimol/B2: 4.22264	Sterimol/B3: 4.86731
Sterimol/B4: 5.04065	Sterimol/L: 15.7929

Surface and Volume Properties
Accessible surface: 530.696	Positive charged surface: 351.831	Negative charged surface: 178.865	Volume: 291.125
Hydrophobic surface: 409.725	Hydrophilic surface: 120.971

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

search links for this molecule:

Parent related molecule:

MMs01073706
CHEMSTAR-ZINC00200498