MMsINC Database Search


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MMsINC code: MMs02067057

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C(C)C)CCCNC(CC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C16H24N2O4/c1-12(2)22-10-6-9-17-14(16(20)21)11-15(19)18-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7625 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.2305	SlogP: 1.8731	Reactive groups: 0

Topological Properties
Globularity: 0.056342	Sterimol/B1: 2.51766	Sterimol/B2: 4.57472	Sterimol/B3: 4.72486
Sterimol/B4: 8.21632	Sterimol/L: 16.8874

Surface and Volume Properties
Accessible surface: 612.628	Positive charged surface: 418.772	Negative charged surface: 193.856	Volume: 309.75
Hydrophobic surface: 439.545	Hydrophilic surface: 173.083

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.