MMsINC Database Search


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MMsINC code: MMs01746540

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1(CCCC1)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-17(22)14-8-10-16(11-9-14)20-18(23)19(12-4-5-13-19)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2,(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)=70.6635 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.97813	SlogP: 2.5006	Reactive groups: 0

Topological Properties
Globularity: 0.135936	Sterimol/B1: 2.52998	Sterimol/B2: 3.34775	Sterimol/B3: 3.93951
Sterimol/B4: 8.50377	Sterimol/L: 14.3459

Surface and Volume Properties
Accessible surface: 548.27	Positive charged surface: 298.64	Negative charged surface: 249.63	Volume: 303.875
Hydrophobic surface: 438.791	Hydrophilic surface: 109.479

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:

MMs01746539
IBS-ZINC00526440