MMsINC Database Search


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MMsINC code: MMs02236265

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C20H22N2O5/c1-15(22-20(25)27-14-17-10-6-3-7-11-17)19(24)21-12-18(23)26-13-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.858 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.28368	SlogP: 2.6937	Reactive groups: 1

Topological Properties
Globularity: 0.0266738	Sterimol/B1: 2.08427	Sterimol/B2: 3.61228	Sterimol/B3: 3.6509
Sterimol/B4: 7.27019	Sterimol/L: 23.4248

Surface and Volume Properties
Accessible surface: 706.695	Positive charged surface: 427.517	Negative charged surface: 279.178	Volume: 358
Hydrophobic surface: 533.531	Hydrophilic surface: 173.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.