MMsINC Database Search


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MMsINC code: MMs02178901

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)Cc1cc(N)c(cc1NC(=O)C)CC(OCC)=O)CC

InChI:

InChI=1/C16H22N2O5/c1-4-22-15(20)8-11-7-14(18-10(3)19)12(6-13(11)17)9-16(21)23-5-2/h6-7H,4-5,8-9,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9735 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.85603	SlogP: 1.43834	Reactive groups: 1

Topological Properties
Globularity: 0.130413	Sterimol/B1: 2.19572	Sterimol/B2: 2.70886	Sterimol/B3: 5.61064
Sterimol/B4: 8.80114	Sterimol/L: 17.2275

Surface and Volume Properties
Accessible surface: 615.573	Positive charged surface: 438.854	Negative charged surface: 176.72	Volume: 310.375
Hydrophobic surface: 421.431	Hydrophilic surface: 194.142

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