MMsINC Database Search


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MMsINC code: MMs02182838

Type: Ionized
Formula: C₂₁H₁₇O₄-

SMILES:

O(C)c1ccc(cc1)C(c1ccccc1C(=O)[O-])c1ccc(O)cc1

InChI:

InChI=1/C21H18O4/c1-25-17-12-8-15(9-13-17)20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)21(23)24/h2-13,20,22H,1H3,(H,23,24)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.669 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -5.062	SlogP: 2.9445	Reactive groups: 0

Topological Properties
Globularity: 0.189393	Sterimol/B1: 4.23752	Sterimol/B2: 4.68303	Sterimol/B3: 5.251
Sterimol/B4: 7.00428	Sterimol/L: 14.5074

Surface and Volume Properties
Accessible surface: 574.827	Positive charged surface: 329.854	Negative charged surface: 244.973	Volume: 326.25
Hydrophobic surface: 447.634	Hydrophilic surface: 127.193

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:

MMs02182837
MDPI-ZINC03850591