MMsINC Database Search


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MMsINC code: MMs00455535

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C14H19NO4/c1-4-19-11-8-6-5-7-10(11)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(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)=62.9767 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.89564	SlogP: 0.5896	Reactive groups: 0

Topological Properties
Globularity: 0.0745412	Sterimol/B1: 2.13785	Sterimol/B2: 2.87715	Sterimol/B3: 3.37976
Sterimol/B4: 8.8436	Sterimol/L: 12.8427

Surface and Volume Properties
Accessible surface: 495.017	Positive charged surface: 297.985	Negative charged surface: 197.032	Volume: 261.375
Hydrophobic surface: 338.052	Hydrophilic surface: 156.965

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:

MMs00455534
AURORAFEINCHEMIE-ZINC03068340