MMsINC Database Search


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MMsINC code: MMs02126240

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O(C)c1cc2c(n(C(=O)c3ccccc3)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H17NO4/c1-12-15(11-18(21)22)16-10-14(24-2)8-9-17(16)20(12)19(23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8913 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.37909	SlogP: 1.93919	Reactive groups: 0

Topological Properties
Globularity: 0.0705207	Sterimol/B1: 3.11924	Sterimol/B2: 4.19132	Sterimol/B3: 4.42577
Sterimol/B4: 6.07422	Sterimol/L: 16.454

Surface and Volume Properties
Accessible surface: 545.505	Positive charged surface: 305.561	Negative charged surface: 235.387	Volume: 307
Hydrophobic surface: 427.587	Hydrophilic surface: 117.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02126239
LOPAC-ZINC04475078