MMsINC Database Search


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MMsINC code: MMs02253800

Type: Ionized
Formula: C₁₅H₁₅O₂-

SMILES:

O=C([O-])C(C)c1c2c(ccc1)c(ccc2C)C

InChI:

InChI=1/C15H16O2/c1-9-7-8-10(2)14-12(9)5-4-6-13(14)11(3)15(16)17/h4-8,11H,1-3H3,(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0474 kcal/mol

Physical Properties
Molecular Weight: 227.283 g/mol	logS: -4.70369	SlogP: 2.31004	Reactive groups: 0

Topological Properties
Globularity: 0.0994464	Sterimol/B1: 3.57524	Sterimol/B2: 4.10337	Sterimol/B3: 4.41049
Sterimol/B4: 5.97599	Sterimol/L: 12.2278

Surface and Volume Properties
Accessible surface: 434.153	Positive charged surface: 229.451	Negative charged surface: 194.429	Volume: 234
Hydrophobic surface: 343.557	Hydrophilic surface: 90.596

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

search links for this molecule:

Parent related molecule:

MMs02253799
NCID-ZINC01600716