MMsINC Database Search


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MMsINC code: MMs02987805

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(NCCCCC(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c21-17(22)13-7-8-14-20-19(23)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,18H,7-8,13-14H2,(H,20,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3502 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.77669	SlogP: 1.8549	Reactive groups: 0

Topological Properties
Globularity: 0.10542	Sterimol/B1: 2.5601	Sterimol/B2: 3.55267	Sterimol/B3: 4.23988
Sterimol/B4: 8.60415	Sterimol/L: 16.8322

Surface and Volume Properties
Accessible surface: 595.011	Positive charged surface: 350.348	Negative charged surface: 244.664	Volume: 315.5
Hydrophobic surface: 461.182	Hydrophilic surface: 133.829

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:

MMs02987804
PUBCHEM-ZINC03058815