MMsINC Database Search


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MMsINC code: MMs01281640

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccccc2)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C18H20N2O5/c21-15(19-12-6-2-1-3-7-12)11-25-16(22)10-20-17(23)13-8-4-5-9-14(13)18(20)24/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3474 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.69365	SlogP: 1.3435	Reactive groups: 1

Topological Properties
Globularity: 0.0335678	Sterimol/B1: 3.48042	Sterimol/B2: 3.64395	Sterimol/B3: 4.04688
Sterimol/B4: 4.24102	Sterimol/L: 20.1357

Surface and Volume Properties
Accessible surface: 607.758	Positive charged surface: 390.534	Negative charged surface: 217.223	Volume: 317.875
Hydrophobic surface: 448.869	Hydrophilic surface: 158.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.