MMsINC Database Search


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MMsINC code: MMs01742568

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C14H19NO4/c1-9(2)19-11-6-4-10(5-7-11)12(14(17)18)8-13(16)15-3/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.154 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.31005	SlogP: 0.4434	Reactive groups: 0

Topological Properties
Globularity: 0.050171	Sterimol/B1: 2.50889	Sterimol/B2: 2.64124	Sterimol/B3: 4.48215
Sterimol/B4: 5.00448	Sterimol/L: 16.5579

Surface and Volume Properties
Accessible surface: 515.351	Positive charged surface: 334.101	Negative charged surface: 181.25	Volume: 259.625
Hydrophobic surface: 363.611	Hydrophilic surface: 151.74

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

search links for this molecule:

Parent related molecule:

MMs01742567
IBS-ZINC00506769