MMsINC Database Search


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MMsINC code: MMs00848409

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(NC1CCCCC1)CC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.95852 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -2.95831	SlogP: 1.43417	Reactive groups: 0

Topological Properties
Globularity: 0.105649	Sterimol/B1: 2.37934	Sterimol/B2: 3.62762	Sterimol/B3: 3.86228
Sterimol/B4: 7.45835	Sterimol/L: 15.5082

Surface and Volume Properties
Accessible surface: 544.132	Positive charged surface: 352.375	Negative charged surface: 191.757	Volume: 289.875
Hydrophobic surface: 447.478	Hydrophilic surface: 96.654

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:

MMs00848408
CHEMDIV-ZINC00266823