MMsINC Database Search


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MMsINC code: MMs02216874

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-3-4-9(2)10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2528 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -4.14953	SlogP: 1.9537	Reactive groups: 0

Topological Properties
Globularity: 0.141104	Sterimol/B1: 2.26268	Sterimol/B2: 3.54637	Sterimol/B3: 3.69615
Sterimol/B4: 5.64742	Sterimol/L: 13.9215

Surface and Volume Properties
Accessible surface: 424.52	Positive charged surface: 248.522	Negative charged surface: 175.997	Volume: 203.75
Hydrophobic surface: 295.623	Hydrophilic surface: 128.897

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:

MMs02216873
NCID-ZINC00409675