MMsINC Database Search


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MMsINC code: MMs02253798

Type: Ionized
Formula: C₁₅H₁₇O₂-

SMILES:

O=C([O-])C(C)C=1c2c(CCC=1)c(ccc2C)C

InChI:

InChI=1/C15H18O2/c1-9-7-8-10(2)14-12(9)5-4-6-13(14)11(3)15(16)17/h6-8,11H,4-5H2,1-3H3,(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)=63.2172 kcal/mol

Physical Properties
Molecular Weight: 229.299 g/mol	logS: -3.85436	SlogP: 2.01901	Reactive groups: 0

Topological Properties
Globularity: 0.139108	Sterimol/B1: 3.86734	Sterimol/B2: 4.30027	Sterimol/B3: 4.50515
Sterimol/B4: 5.49008	Sterimol/L: 12.1566

Surface and Volume Properties
Accessible surface: 445.98	Positive charged surface: 264.293	Negative charged surface: 181.687	Volume: 240.5
Hydrophobic surface: 344.855	Hydrophilic surface: 101.125

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:

MMs02253797
NCID-ZINC01600715