MMsINC Database Search


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MMsINC code: MMs02159757

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1c2c(CC1C(=O)[O-])cccc2

InChI:

InChI=1/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2164 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.97959	SlogP: 1.10267	Reactive groups: 0

Topological Properties
Globularity: 0.106473	Sterimol/B1: 2.30127	Sterimol/B2: 5.18557	Sterimol/B3: 5.5074
Sterimol/B4: 5.54516	Sterimol/L: 12.2891

Surface and Volume Properties
Accessible surface: 471.659	Positive charged surface: 272.469	Negative charged surface: 199.189	Volume: 250.875
Hydrophobic surface: 333.379	Hydrophilic surface: 138.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02159756
MAYBRIDGE-ZINC02564714