MMsINC Database Search


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MMsINC code: MMs00453473

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)NC(Cc2ccccc2)C(OC)=O)ccc1)CC

InChI:

InChI=1/C20H22N2O5/c1-3-27-18(23)15-10-7-11-16(13-15)21-20(25)22-17(19(24)26-2)12-14-8-5-4-6-9-14/h4-11,13,17H,3,12H2,1-2H3,(H2,21,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2106 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.37467	SlogP: 2.76907	Reactive groups: 0

Topological Properties
Globularity: 0.0749574	Sterimol/B1: 3.65963	Sterimol/B2: 4.4794	Sterimol/B3: 6.02309
Sterimol/B4: 6.73585	Sterimol/L: 17.4635

Surface and Volume Properties
Accessible surface: 683.306	Positive charged surface: 446.13	Negative charged surface: 237.177	Volume: 356.5
Hydrophobic surface: 547.167	Hydrophilic surface: 136.139

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.