MMsINC Database Search


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MMsINC code: MMs00831768

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H21NO4/c1-12(2)16-9-4-13(3)10-17(16)24-11-18(21)20-15-7-5-14(6-8-15)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7285 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.32637	SlogP: 2.49942	Reactive groups: 0

Topological Properties
Globularity: 0.0257995	Sterimol/B1: 2.0358	Sterimol/B2: 3.63151	Sterimol/B3: 3.66607
Sterimol/B4: 8.97509	Sterimol/L: 18.1358

Surface and Volume Properties
Accessible surface: 613.582	Positive charged surface: 355.158	Negative charged surface: 258.424	Volume: 324.375
Hydrophobic surface: 438.497	Hydrophilic surface: 175.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00831767
CHEMDIV-ZINC00087986