MMsINC Database Search


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MMsINC code: MMs00022696

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2501 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.42354	SlogP: 1.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0759388	Sterimol/B1: 2.09804	Sterimol/B2: 3.37599	Sterimol/B3: 3.7958
Sterimol/B4: 8.37781	Sterimol/L: 15.0454

Surface and Volume Properties
Accessible surface: 536.86	Positive charged surface: 324.466	Negative charged surface: 212.395	Volume: 261.75
Hydrophobic surface: 378.483	Hydrophilic surface: 158.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00022695
ALFAAESAR-ZINC02168263