MMsINC Database Search


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MMsINC code: MMs02213821

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h4-5,8-10H,1-3,6-7H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5324 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.67134	SlogP: 1.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0553963	Sterimol/B1: 3.05412	Sterimol/B2: 3.39337	Sterimol/B3: 3.56108
Sterimol/B4: 5.54984	Sterimol/L: 14.3937

Surface and Volume Properties
Accessible surface: 456.952	Positive charged surface: 284.776	Negative charged surface: 172.175	Volume: 239.125
Hydrophobic surface: 356.585	Hydrophilic surface: 100.367

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:

MMs02213820
NCID-ZINC00240954