MMsINC Database Search


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MMsINC code: MMs00484466

Type: Neutral
Formula: C₁₄H₂₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)C(N)C)C(C)C)CC(C)C

InChI:

InChI=1/C14H27N3O4/c1-7(2)6-10(14(20)21)16-13(19)11(8(3)4)17-12(18)9(5)15/h7-11H,6,15H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1798 kcal/mol

Physical Properties
Molecular Weight: 301.387 g/mol	logS: -2.24026	SlogP: 0.0899	Reactive groups: 0

Topological Properties
Globularity: 0.127806	Sterimol/B1: 2.33384	Sterimol/B2: 3.10453	Sterimol/B3: 5.67182
Sterimol/B4: 7.30181	Sterimol/L: 14.4609

Surface and Volume Properties
Accessible surface: 564.826	Positive charged surface: 386.875	Negative charged surface: 177.951	Volume: 302.375
Hydrophobic surface: 286.595	Hydrophilic surface: 278.231

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.