MMsINC Database Search


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MMsINC code: MMs03507105

Type: Ionized
Formula: C₁₃H₁₅O₂-

SMILES:

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

InChI:

InChI=1/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-8,10H,1-3H3,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.13 kcal/mol

Physical Properties
Molecular Weight: 203.261 g/mol	logS: -3.63546	SlogP: 1.9632	Reactive groups: 0

Topological Properties
Globularity: 0.106201	Sterimol/B1: 2.67335	Sterimol/B2: 2.93678	Sterimol/B3: 4.23071
Sterimol/B4: 4.66791	Sterimol/L: 13.5176

Surface and Volume Properties
Accessible surface: 445.81	Positive charged surface: 266.2	Negative charged surface: 179.61	Volume: 216.75
Hydrophobic surface: 343.462	Hydrophilic surface: 102.348

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:

MMs03507104
PUBCHEM-ZINC06037101