MMsINC Database Search


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MMsINC code: MMs00483985

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

Oc1ccc(cc1)CC(N(C(OC(C)(C)C)=O)C)C(=O)[O-]

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-14(20)16(4)12(13(18)19)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2314 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.43928	SlogP: 0.92007	Reactive groups: 0

Topological Properties
Globularity: 0.236302	Sterimol/B1: 2.27769	Sterimol/B2: 5.31488	Sterimol/B3: 5.89651
Sterimol/B4: 6.07534	Sterimol/L: 11.3579

Surface and Volume Properties
Accessible surface: 507.785	Positive charged surface: 319.995	Negative charged surface: 187.79	Volume: 284.375
Hydrophobic surface: 326.958	Hydrophilic surface: 180.827

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:

MMs00483984
BACHEM-ZINC02560863