MMsINC Database Search


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MMsINC code: MMs00856226

Type: Ionized
Formula: C₂₃H₁₇O₄-

SMILES:

o1c2c(cc(OCc3ccc(cc3)C)cc2)c(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C23H18O4/c1-15-7-9-16(10-8-15)14-26-18-11-12-20-19(13-18)21(23(24)25)22(27-20)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5082 kcal/mol

Physical Properties
Molecular Weight: 357.385 g/mol	logS: -7.74744	SlogP: 4.61712	Reactive groups: 0

Topological Properties
Globularity: 0.0131999	Sterimol/B1: 2.98276	Sterimol/B2: 3.09157	Sterimol/B3: 3.76513
Sterimol/B4: 5.7229	Sterimol/L: 21.3288

Surface and Volume Properties
Accessible surface: 633.888	Positive charged surface: 336.136	Negative charged surface: 292.785	Volume: 346.25
Hydrophobic surface: 547.694	Hydrophilic surface: 86.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00856225
CHEMDIV-ZINC00639330