MMsINC Database Search


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MMsINC code: MMs00060545

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(O)ccc1

InChI:

InChI=1/C20H19NO4/c1-25-18-9-5-14(6-10-18)19-11-7-15(8-12-20(23)24)21(19)16-3-2-4-17(22)13-16/h2-7,9-11,13,22H,8,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4175 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -3.95574	SlogP: 2.54097	Reactive groups: 0

Topological Properties
Globularity: 0.112079	Sterimol/B1: 3.67547	Sterimol/B2: 4.20524	Sterimol/B3: 5.12291
Sterimol/B4: 6.1535	Sterimol/L: 16.7531

Surface and Volume Properties
Accessible surface: 583.566	Positive charged surface: 351.562	Negative charged surface: 232.004	Volume: 325.875
Hydrophobic surface: 428.66	Hydrophilic surface: 154.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00060544
ASINEX-ZINC00031871