MMsINC Database Search


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MMsINC code: MMs02253807

Type: Ionized
Formula: C₁₂H₁₃O₂-

SMILES:

O=C([O-])c1c2c(C(CC2)C)c(cc1)C

InChI:

InChI=1/C12H14O2/c1-7-3-5-9-10(12(13)14)6-4-8(2)11(7)9/h4,6-7H,3,5H2,1-2H3,(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9689 kcal/mol

Physical Properties
Molecular Weight: 189.234 g/mol	logS: -3.96489	SlogP: 1.40819	Reactive groups: 0

Topological Properties
Globularity: 0.142417	Sterimol/B1: 2.53674	Sterimol/B2: 3.09712	Sterimol/B3: 3.54489
Sterimol/B4: 6.79493	Sterimol/L: 10.756

Surface and Volume Properties
Accessible surface: 380.632	Positive charged surface: 222.685	Negative charged surface: 157.947	Volume: 192.5
Hydrophobic surface: 281.982	Hydrophilic surface: 98.65

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:

MMs02253806
NCID-ZINC01600721