MMsINC Database Search


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MMsINC code: MMs02277363

Type: Ionized
Formula: C₂₀H₁₅O₃-

SMILES:

O=C(c1cccc(C)c1C(=O)[O-])c1cc(cc2c1cccc2)C

InChI:

InChI=1/C20H16O3/c1-12-10-14-7-3-4-8-15(14)17(11-12)19(21)16-9-5-6-13(2)18(16)20(22)23/h3-11H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8399 kcal/mol

Physical Properties
Molecular Weight: 303.337 g/mol	logS: -6.51326	SlogP: 3.05114	Reactive groups: 0

Topological Properties
Globularity: 0.144862	Sterimol/B1: 4.27357	Sterimol/B2: 4.78276	Sterimol/B3: 4.96036
Sterimol/B4: 5.91247	Sterimol/L: 13.9802

Surface and Volume Properties
Accessible surface: 526.121	Positive charged surface: 263.293	Negative charged surface: 255.056	Volume: 295.625
Hydrophobic surface: 439.418	Hydrophilic surface: 86.703

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:

MMs02277362
NCID-ZINC01632921