MMsINC Database Search


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MMsINC code: MMs02543239

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)N(Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0667 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.62168	SlogP: 1.8301	Reactive groups: 0

Topological Properties
Globularity: 0.131605	Sterimol/B1: 2.57153	Sterimol/B2: 3.78229	Sterimol/B3: 4.82704
Sterimol/B4: 7.90537	Sterimol/L: 13.3388

Surface and Volume Properties
Accessible surface: 522.89	Positive charged surface: 315.508	Negative charged surface: 207.382	Volume: 279.875
Hydrophobic surface: 361.461	Hydrophilic surface: 161.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02543238
OAKWOOD-ZINC01529078