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MMsINC code: MMs03951783

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C1CCC(CC1)C

InChI:

InChI=1/C17H23NO3/c1-12-7-9-14(10-8-12)16(19)18-15(17(20)21)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4476 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.21851	SlogP: 1.29007	Reactive groups: 0

Topological Properties
Globularity: 0.154092	Sterimol/B1: 2.43553	Sterimol/B2: 4.69189	Sterimol/B3: 4.89232
Sterimol/B4: 6.57186	Sterimol/L: 12.9194

Surface and Volume Properties
Accessible surface: 527.348	Positive charged surface: 339.093	Negative charged surface: 188.255	Volume: 296.625
Hydrophobic surface: 412.94	Hydrophilic surface: 114.408

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

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:

MMs03951782
VITASM-ZINC03069179