MMsINC Database Search


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MMsINC code: MMs02394911

Type: Tautomer
Formula: C₁₅H₁₈O₂

SMILES:

O=C1/C(/CCCC1C)=C(/O)\Cc1ccccc1

InChI:

InChI=1/C15H18O2/c1-11-6-5-9-13(15(11)17)14(16)10-12-7-3-2-4-8-12/h2-4,7-8,11,16H,5-6,9-10H2,1H3/b14-13-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0839 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.77219	SlogP: 3.43027	Reactive groups: 1

Topological Properties
Globularity: 0.206566	Sterimol/B1: 2.19172	Sterimol/B2: 3.36884	Sterimol/B3: 4.98932
Sterimol/B4: 5.5634	Sterimol/L: 12.4114

Surface and Volume Properties
Accessible surface: 450.147	Positive charged surface: 290.521	Negative charged surface: 159.626	Volume: 240.25
Hydrophobic surface: 374.066	Hydrophilic surface: 76.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02394909
NCID-ZINC04706297