MMsINC Database Search


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MMsINC code: MMs02087516

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

OC(CNC(CC(=O)Nc1c(cc(cc1C)C)C)C(O)=O)C

InChI:

InChI=1/C16H24N2O4/c1-9-5-10(2)15(11(3)6-9)18-14(20)7-13(16(21)22)17-8-12(4)19/h5-6,12-13,17,19H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2475 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.1512	SlogP: 1.36406	Reactive groups: 0

Topological Properties
Globularity: 0.157079	Sterimol/B1: 3.63452	Sterimol/B2: 4.42855	Sterimol/B3: 4.89537
Sterimol/B4: 7.08357	Sterimol/L: 15.0076

Surface and Volume Properties
Accessible surface: 582.164	Positive charged surface: 388.251	Negative charged surface: 193.912	Volume: 306
Hydrophobic surface: 409.13	Hydrophilic surface: 173.034

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.