MMsINC Database Search


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MMsINC code: MMs01486932

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)NC(=O)NC1CCCCC1

InChI:

InChI=1/C17H22N2O4/c1-12-7-9-13(10-8-12)16(21)23-11-15(20)19-17(22)18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0816 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.11277	SlogP: 2.31032	Reactive groups: 0

Topological Properties
Globularity: 0.018366	Sterimol/B1: 2.45849	Sterimol/B2: 3.03218	Sterimol/B3: 3.45145
Sterimol/B4: 5.81231	Sterimol/L: 20.6532

Surface and Volume Properties
Accessible surface: 609.638	Positive charged surface: 409.172	Negative charged surface: 200.466	Volume: 307.25
Hydrophobic surface: 471.308	Hydrophilic surface: 138.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.