MMsINC Database Search


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MMsINC code: MMs00483337

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

Oc1cc2c(CC(N(C2)C(OC(C)(C)C)=O)C(=O)[O-])cc1

InChI:

InChI=1/C15H19NO5/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19/h4-6,12,17H,7-8H2,1-3H3,(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)=51.8976 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -2.56168	SlogP: 1.07027	Reactive groups: 0

Topological Properties
Globularity: 0.115851	Sterimol/B1: 1.969	Sterimol/B2: 4.36989	Sterimol/B3: 5.37765
Sterimol/B4: 6.60176	Sterimol/L: 13.803

Surface and Volume Properties
Accessible surface: 518.178	Positive charged surface: 313.62	Negative charged surface: 204.558	Volume: 275.875
Hydrophobic surface: 327.737	Hydrophilic surface: 190.441

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:

MMs00483336
BACHEM-ZINC02517136