MMsINC Database Search


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MMsINC code: MMs00426777

Type: Neutral
Formula: C₁₄H₂₈N₂O₄

SMILES:

OCC(NC(=O)C(=O)NC(C(CC)C)CO)C(CC)C

InChI:

InChI=1/C14H28N2O4/c1-5-9(3)11(7-17)15-13(19)14(20)16-12(8-18)10(4)6-2/h9-12,17-18H,5-8H2,1-4H3,(H,15,19)(H,16,20)/t9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5524 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -2.02254	SlogP: 0.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0436134	Sterimol/B1: 2.55494	Sterimol/B2: 2.60189	Sterimol/B3: 3.74865
Sterimol/B4: 6.93272	Sterimol/L: 16.9572

Surface and Volume Properties
Accessible surface: 575.081	Positive charged surface: 421.003	Negative charged surface: 154.077	Volume: 295.25
Hydrophobic surface: 332.15	Hydrophilic surface: 242.931

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

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.