MMsINC Database Search


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MMsINC code: MMs02265615

Type: Ionized
Formula: C₁₃H₁₅O₂-

SMILES:

O=C([O-])C(CC(C)=C)c1ccc(cc1)C

InChI:

InChI=1/C13H16O2/c1-9(2)8-12(13(14)15)11-6-4-10(3)5-7-11/h4-7,12H,1,8H2,2-3H3,(H,14,15)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.412 kcal/mol

Physical Properties
Molecular Weight: 203.261 g/mol	logS: -3.36013	SlogP: 1.79472	Reactive groups: 0

Topological Properties
Globularity: 0.0951861	Sterimol/B1: 2.50713	Sterimol/B2: 3.42473	Sterimol/B3: 4.27683
Sterimol/B4: 5.16189	Sterimol/L: 13.4793

Surface and Volume Properties
Accessible surface: 439.057	Positive charged surface: 237.807	Negative charged surface: 201.25	Volume: 218.5
Hydrophobic surface: 336.903	Hydrophilic surface: 102.154

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:

MMs02265614
NCID-ZINC01616018