MMsINC Database Search


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MMsINC code: MMs01076984

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1ccccc1-c1ccccc1)c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C22H19NO4/c24-21(14-15-22(25)26)23-17-10-12-18(13-11-17)27-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3148 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.55574	SlogP: 4.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0538038	Sterimol/B1: 2.43729	Sterimol/B2: 3.20174	Sterimol/B3: 4.6622
Sterimol/B4: 8.62585	Sterimol/L: 19.719

Surface and Volume Properties
Accessible surface: 648.705	Positive charged surface: 374.83	Negative charged surface: 268.158	Volume: 346.25
Hydrophobic surface: 506.458	Hydrophilic surface: 142.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01076985
CHEMSTAR-ZINC00993185