MMsINC Database Search


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MMsINC code: MMs02849332

Type: Ionized
Formula: C₁₃H₁₇O₂-

SMILES:

O=C([O-])CC(Cc1cc(ccc1C)C)C

InChI:

InChI=1/C13H18O2/c1-9-4-5-11(3)12(6-9)7-10(2)8-13(14)15/h4-6,10H,7-8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1971 kcal/mol

Physical Properties
Molecular Weight: 205.277 g/mol	logS: -3.5364	SlogP: 1.62201	Reactive groups: 0

Topological Properties
Globularity: 0.099273	Sterimol/B1: 2.19249	Sterimol/B2: 3.15247	Sterimol/B3: 3.52746
Sterimol/B4: 6.86495	Sterimol/L: 13.6191

Surface and Volume Properties
Accessible surface: 436.307	Positive charged surface: 250.959	Negative charged surface: 185.347	Volume: 221.5
Hydrophobic surface: 330.025	Hydrophilic surface: 106.282

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:

MMs02849331
PUBCHEM-ZINC02011242