MMsINC Database Search


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MMsINC code: MMs02374291

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C([O-])c1ccc(cc1)CNC(=O)CCC1CCCCC1

InChI:

InChI=1/C17H23NO3/c19-16(11-8-13-4-2-1-3-5-13)18-12-14-6-9-15(10-7-14)17(20)21/h6-7,9-10,13H,1-5,8,11-12H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5432 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.95927	SlogP: 2.2932	Reactive groups: 0

Topological Properties
Globularity: 0.0510154	Sterimol/B1: 2.74709	Sterimol/B2: 3.54049	Sterimol/B3: 4.7507
Sterimol/B4: 5.1192	Sterimol/L: 17.8853

Surface and Volume Properties
Accessible surface: 572.122	Positive charged surface: 377.867	Negative charged surface: 194.255	Volume: 294.75
Hydrophobic surface: 428.353	Hydrophilic surface: 143.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02374290
NCID-ZINC01862829