MMsINC Database Search


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MMsINC code: MMs00862448

Type: Ionized
Formula: C₂₁H₁₇O₂-

SMILES:

O=C([O-])C(C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2/c22-21(23)20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H,(H,22,23)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1544 kcal/mol

Physical Properties
Molecular Weight: 301.365 g/mol	logS: -5.02259	SlogP: 3.3522	Reactive groups: 0

Topological Properties
Globularity: 0.228651	Sterimol/B1: 2.49431	Sterimol/B2: 3.50252	Sterimol/B3: 4.09881
Sterimol/B4: 9.10096	Sterimol/L: 14.5791

Surface and Volume Properties
Accessible surface: 541	Positive charged surface: 282.14	Negative charged surface: 258.86	Volume: 308
Hydrophobic surface: 474.519	Hydrophilic surface: 66.481

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

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Parent related molecule:

MMs00862447
CHEMDIV-ZINC01085395