MMsINC Database Search


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MMsINC code: MMs03251632

Type: Ionized
Formula: C₁₃H₁₇O₂-

SMILES:

O=C([O-])CC(C)c1cc(C)c(cc1C)C

InChI:

InChI=1/C13H18O2/c1-8-5-10(3)12(6-9(8)2)11(4)7-13(14)15/h5-6,11H,7H2,1-4H3,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7445 kcal/mol

Physical Properties
Molecular Weight: 205.277 g/mol	logS: -3.4951	SlogP: 1.85536	Reactive groups: 0

Topological Properties
Globularity: 0.125618	Sterimol/B1: 3.23467	Sterimol/B2: 4.13598	Sterimol/B3: 4.59598
Sterimol/B4: 5.03441	Sterimol/L: 12.2851

Surface and Volume Properties
Accessible surface: 434.745	Positive charged surface: 247.571	Negative charged surface: 187.174	Volume: 220.5
Hydrophobic surface: 328.31	Hydrophilic surface: 106.435

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:

MMs03251631
PUBCHEM-ZINC05378867