MMsINC Database Search


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MMsINC code: MMs00287068

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C17H25NO4/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)15(17(20)21)12-16(19)18-2/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0874 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.46982	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.0361637	Sterimol/B1: 3.07418	Sterimol/B2: 3.24312	Sterimol/B3: 4.36759
Sterimol/B4: 5.41827	Sterimol/L: 20.764

Surface and Volume Properties
Accessible surface: 619.489	Positive charged surface: 470.552	Negative charged surface: 148.936	Volume: 311.125
Hydrophobic surface: 470.937	Hydrophilic surface: 148.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00287069
ASINEX-ZINC03152892