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MMsINC code: MMs00838250

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.124 kcal/mol

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

Topological Properties
Globularity: 0.0967396	Sterimol/B1: 2.43859	Sterimol/B2: 4.64751	Sterimol/B3: 5.73301
Sterimol/B4: 6.16072	Sterimol/L: 16.9642

Surface and Volume Properties
Accessible surface: 575.589	Positive charged surface: 351.593	Negative charged surface: 223.996	Volume: 324
Hydrophobic surface: 426.596	Hydrophilic surface: 148.993

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

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Parent related molecule:

MMs00838249
CHEMDIV-ZINC00199905