MMsINC Database Search


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MMsINC code: MMs00287069

Type: Ionized
Formula: C₁₇H₂₄NO₄-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6323 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -3.73027	SlogP: 1.6153	Reactive groups: 0

Topological Properties
Globularity: 0.0253437	Sterimol/B1: 2.987	Sterimol/B2: 3.64347	Sterimol/B3: 4.66118
Sterimol/B4: 5.0174	Sterimol/L: 21.2432

Surface and Volume Properties
Accessible surface: 617.548	Positive charged surface: 430.058	Negative charged surface: 187.49	Volume: 313.25
Hydrophobic surface: 480.088	Hydrophilic surface: 137.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00287068
ASINEX-ZINC03152892