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MMsINC code: MMs03882212

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H17NO5/c24-20(16-6-2-1-3-7-16)23-19-9-5-4-8-18(19)22(27)28-14-15-10-12-17(13-11-15)21(25)26/h1-13H,14H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.456 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -5.4739	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0372436	Sterimol/B1: 2.39594	Sterimol/B2: 3.56002	Sterimol/B3: 3.72584
Sterimol/B4: 9.61547	Sterimol/L: 19.893

Surface and Volume Properties
Accessible surface: 651.947	Positive charged surface: 360.98	Negative charged surface: 290.967	Volume: 347.625
Hydrophobic surface: 497.168	Hydrophilic surface: 154.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03882213
PUBCHEM-ZINC06864002