MMsINC Database Search


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MMsINC code: MMs02177522

Type: Ionized
Formula: C₂₁H₁₇O₂-

SMILES:

O=C([O-])C#CC=1CCC(CC=1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2/c22-20(23)12-11-17-13-15-21(16-14-17,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13H,14-16H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.859 kcal/mol

Physical Properties
Molecular Weight: 301.365 g/mol	logS: -6.00512	SlogP: 2.83631	Reactive groups: 0

Topological Properties
Globularity: 0.176815	Sterimol/B1: 2.53202	Sterimol/B2: 3.32109	Sterimol/B3: 4.00391
Sterimol/B4: 8.36122	Sterimol/L: 16.0408

Surface and Volume Properties
Accessible surface: 557.994	Positive charged surface: 285.786	Negative charged surface: 272.208	Volume: 312.375
Hydrophobic surface: 422.648	Hydrophilic surface: 135.346

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

MMs02177521
MDPI-ZINC03844262