MMsINC Database Search


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MMsINC code: MMs00861369

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(C)c1ccccc1-n1c2c(cc(OC)c3c2cccc3)c(C(=O)[O-])c1C

InChI:

InChI=1/C22H19NO4/c1-13-20(22(24)25)16-12-19(27-3)14-8-4-5-9-15(14)21(16)23(13)17-10-6-7-11-18(17)26-2/h4-12H,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.537 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -5.91453	SlogP: 3.47282	Reactive groups: 0

Topological Properties
Globularity: 0.128295	Sterimol/B1: 3.72729	Sterimol/B2: 3.81398	Sterimol/B3: 5.09203
Sterimol/B4: 8.93268	Sterimol/L: 14.5527

Surface and Volume Properties
Accessible surface: 583.404	Positive charged surface: 363.272	Negative charged surface: 207.262	Volume: 344
Hydrophobic surface: 494.267	Hydrophilic surface: 89.137

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:

MMs00861368
CHEMDIV-ZINC01000341