MMsINC Database Search


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MMsINC code: MMs03858199

Type: Neutral
Formula: C₁₄H₂₄N₂O₄

SMILES:

O(C(CC)CC)C1C=C(CC(N)C1NC(=O)C)C(O)=O

InChI:

InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9099 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -1.20444	SlogP: 0.8069	Reactive groups: 0

Topological Properties
Globularity: 0.16463	Sterimol/B1: 2.35667	Sterimol/B2: 5.35946	Sterimol/B3: 5.58495
Sterimol/B4: 5.95716	Sterimol/L: 12.1043

Surface and Volume Properties
Accessible surface: 506.478	Positive charged surface: 358.169	Negative charged surface: 148.309	Volume: 282
Hydrophobic surface: 288.465	Hydrophilic surface: 218.013

Pharmacophoric Properties
Hydrogen bond donors: 4	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.