MMsINC Database Search


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MMsINC code: MMs02035916

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O1CCCC1CNC(CC(=O)Nc1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C16H22N2O5/c1-22-12-6-4-11(5-7-12)18-15(19)9-14(16(20)21)17-10-13-3-2-8-23-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.198 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -1.97707	SlogP: 1.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0375347	Sterimol/B1: 3.0036	Sterimol/B2: 3.08555	Sterimol/B3: 3.6388
Sterimol/B4: 8.02112	Sterimol/L: 17.1814

Surface and Volume Properties
Accessible surface: 597.485	Positive charged surface: 440.312	Negative charged surface: 157.174	Volume: 306
Hydrophobic surface: 447.871	Hydrophilic surface: 149.614

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.