MMsINC Database Search


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MMsINC code: MMs01736010

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(CCC(C)C)c1ccccc1C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-11(2)8-10-20-13-6-4-3-5-12(13)15(19)16-9-7-14(17)18/h3-6,11H,7-10H2,1-2H3,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5947 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.27902	SlogP: 0.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0381868	Sterimol/B1: 2.41305	Sterimol/B2: 4.01147	Sterimol/B3: 5.18037
Sterimol/B4: 6.65416	Sterimol/L: 16.5949

Surface and Volume Properties
Accessible surface: 560.057	Positive charged surface: 355.909	Negative charged surface: 204.147	Volume: 278.875
Hydrophobic surface: 379.767	Hydrophilic surface: 180.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01736009
IBS-ZINC00433242