MMsINC Database Search


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MMsINC code: MMs00326251

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1NCC(O)C)CC

InChI:

InChI=1/C18H22N2O5/c1-4-24-17(22)12-6-7-15-13(8-12)16(20-9-11(3)21)14(10-19-15)18(23)25-5-2/h6-8,10-11,21H,4-5,9H2,1-3H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.656 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.31243	SlogP: 2.3809	Reactive groups: 0

Topological Properties
Globularity: 0.0312892	Sterimol/B1: 2.93956	Sterimol/B2: 3.25154	Sterimol/B3: 4.74122
Sterimol/B4: 7.40998	Sterimol/L: 19.3476

Surface and Volume Properties
Accessible surface: 637.877	Positive charged surface: 460.812	Negative charged surface: 172.223	Volume: 331.875
Hydrophobic surface: 432.232	Hydrophilic surface: 205.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.