MMsINC Database Search


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MMsINC code: MMs01975815

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H19NO4/c1-13(18(21)22)23-16-9-7-15(8-10-16)17(20)19-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4917 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.99426	SlogP: 1.17627	Reactive groups: 0

Topological Properties
Globularity: 0.02754	Sterimol/B1: 2.14138	Sterimol/B2: 2.80397	Sterimol/B3: 4.89895
Sterimol/B4: 5.5943	Sterimol/L: 20.0431

Surface and Volume Properties
Accessible surface: 595.186	Positive charged surface: 330.674	Negative charged surface: 264.512	Volume: 304.625
Hydrophobic surface: 440.53	Hydrophilic surface: 154.656

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:

MMs01975814
IFLAB-ZINC00148430