MMsINC Database Search


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MMsINC code: MMs00267891

Type: Ionized
Formula: C₁₇H₂₄NO₄-

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(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)=52.6428 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.12785	SlogP: 1.7599	Reactive groups: 0

Topological Properties
Globularity: 0.0299618	Sterimol/B1: 2.60672	Sterimol/B2: 3.52779	Sterimol/B3: 4.194
Sterimol/B4: 6.27385	Sterimol/L: 19.9491

Surface and Volume Properties
Accessible surface: 603.873	Positive charged surface: 393.001	Negative charged surface: 210.872	Volume: 313.875
Hydrophobic surface: 438.201	Hydrophilic surface: 165.672

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

search links for this molecule:

Parent related molecule:

MMs00267890
ASINEX-ZINC02292243