MMsINC Database Search


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MMsINC code: MMs00043227

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(C(C)C)c1ccc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-9(2)19-12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0227 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.56093	SlogP: 0.27087	Reactive groups: 0

Topological Properties
Globularity: 0.0990611	Sterimol/B1: 2.43441	Sterimol/B2: 4.37657	Sterimol/B3: 4.49175
Sterimol/B4: 5.0631	Sterimol/L: 14.4449

Surface and Volume Properties
Accessible surface: 512.622	Positive charged surface: 312.961	Negative charged surface: 199.661	Volume: 260.375
Hydrophobic surface: 349.88	Hydrophilic surface: 162.742

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:

MMs00043226
APOLLO-ZINC00128272