MMsINC Database Search


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MMsINC code: MMs02340163

Type: Ionized
Formula: C₂₂H₁₇O₂-

SMILES:

O=C([O-])c1ccccc1CCc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C22H18O2/c23-22(24)21-8-4-1-5-16(21)11-9-15-10-12-20-18(13-15)14-17-6-2-3-7-19(17)20/h1-8,10,12-13H,9,11,14H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0682 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -7.00329	SlogP: 3.40641	Reactive groups: 0

Topological Properties
Globularity: 0.0229046	Sterimol/B1: 2.61369	Sterimol/B2: 3.4057	Sterimol/B3: 3.79044
Sterimol/B4: 4.84515	Sterimol/L: 18.4443

Surface and Volume Properties
Accessible surface: 566.022	Positive charged surface: 290.141	Negative charged surface: 264.72	Volume: 316.25
Hydrophobic surface: 499.62	Hydrophilic surface: 66.402

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:

MMs02340162
NCID-ZINC01713730