MMsINC Database Search


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MMsINC code: MMs02313503

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(NCCCc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(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)=32.9348 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.792	SlogP: 1.41267	Reactive groups: 0

Topological Properties
Globularity: 0.0771347	Sterimol/B1: 3.27027	Sterimol/B2: 3.64371	Sterimol/B3: 4.62402
Sterimol/B4: 5.68195	Sterimol/L: 16.3019

Surface and Volume Properties
Accessible surface: 540.35	Positive charged surface: 295.064	Negative charged surface: 245.286	Volume: 276.375
Hydrophobic surface: 436.743	Hydrophilic surface: 103.607

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

search links for this molecule:

Parent related molecule:

MMs02313502
NCID-ZINC01678821