MMsINC Database Search


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MMsINC code: MMs01421921

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1)CCC(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C20H22N2O5/c1-14(23)21-16-6-8-17(9-7-16)22-19(24)13-27-20(25)12-5-15-3-10-18(26-2)11-4-15/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7192 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.96626	SlogP: 2.76807	Reactive groups: 1

Topological Properties
Globularity: 0.0253377	Sterimol/B1: 2.53427	Sterimol/B2: 3.42715	Sterimol/B3: 4.07796
Sterimol/B4: 6.38421	Sterimol/L: 23.7412

Surface and Volume Properties
Accessible surface: 688.467	Positive charged surface: 453.887	Negative charged surface: 234.581	Volume: 352.375
Hydrophobic surface: 540.944	Hydrophilic surface: 147.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.