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MMsINC code: MMs01782085

Type: Ionized
Formula: C₁₇H₂₄NO₄-

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C17H25NO4/c1-4-5-10-22-14-8-6-13(7-9-14)16(19)18-15(17(20)21)11-12(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3,(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)=54.3384 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.4413	SlogP: 1.7599	Reactive groups: 0

Topological Properties
Globularity: 0.0677093	Sterimol/B1: 3.69241	Sterimol/B2: 4.17304	Sterimol/B3: 4.95715
Sterimol/B4: 5.24195	Sterimol/L: 18.5654

Surface and Volume Properties
Accessible surface: 607.001	Positive charged surface: 392.172	Negative charged surface: 214.829	Volume: 312.5
Hydrophobic surface: 436.019	Hydrophilic surface: 170.982

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:

MMs01782084
IBS-ZINC02090437