MMsINC Database Search


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MMsINC code: MMs02286232

Type: Ionized
Formula: C₂₀H₁₉O₂-

SMILES:

O=C([O-])c1ccccc1CC1Cc2c(C1)cc1CCCc1c2

InChI:

InChI=1/C20H20O2/c21-20(22)19-7-2-1-4-16(19)8-13-9-17-11-14-5-3-6-15(14)12-18(17)10-13/h1-2,4,7,11-13H,3,5-6,8-10H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2988 kcal/mol

Physical Properties
Molecular Weight: 291.37 g/mol	logS: -6.35415	SlogP: 2.49615	Reactive groups: 0

Topological Properties
Globularity: 0.0566699	Sterimol/B1: 2.51099	Sterimol/B2: 3.25928	Sterimol/B3: 3.66928
Sterimol/B4: 6.50362	Sterimol/L: 16.0882

Surface and Volume Properties
Accessible surface: 531.147	Positive charged surface: 330.402	Negative charged surface: 200.745	Volume: 294.625
Hydrophobic surface: 459.328	Hydrophilic surface: 71.819

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:

MMs02286231
NCID-ZINC01645337