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MMsINC code: MMs02102137

Type: Ionized
Formula: C₁₇H₂₀NO₃-

SMILES:

O=C1N(C(C(C1)C(=O)[O-])c1ccccc1)C1CCCCC1

InChI:

InChI=1/C17H21NO3/c19-15-11-14(17(20)21)16(12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,20,21)/p-1/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.496 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -2.93969	SlogP: 1.7543	Reactive groups: 0

Topological Properties
Globularity: 0.205939	Sterimol/B1: 2.39138	Sterimol/B2: 3.61747	Sterimol/B3: 3.99727
Sterimol/B4: 7.76824	Sterimol/L: 12.2619

Surface and Volume Properties
Accessible surface: 501.745	Positive charged surface: 317.283	Negative charged surface: 184.462	Volume: 284.625
Hydrophobic surface: 398.987	Hydrophilic surface: 102.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02102136
KEYORGANICS-ZINC01394496