MMsINC Database Search


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MMsINC code: MMs00121032

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

O(CC(C)C)c1ccccc1C(=O)NC(C(=O)[O-])CO

InChI:

InChI=1/C14H19NO5/c1-9(2)8-20-12-6-4-3-5-10(12)13(17)15-11(7-16)14(18)19/h3-6,9,11,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4898 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.36589	SlogP: -0.438	Reactive groups: 0

Topological Properties
Globularity: 0.0902366	Sterimol/B1: 3.25046	Sterimol/B2: 3.50287	Sterimol/B3: 3.88413
Sterimol/B4: 7.47716	Sterimol/L: 13.4638

Surface and Volume Properties
Accessible surface: 520.065	Positive charged surface: 312.306	Negative charged surface: 207.759	Volume: 266.625
Hydrophobic surface: 340.904	Hydrophilic surface: 179.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00121031
ASINEX-ZINC00340739