MMsINC Database Search


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MMsINC code: MMs01734644

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

Oc1cc2c(cc1)C(CCC2=O)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-12-6-7-14-13(11-4-2-1-3-5-11)8-9-16(18)15(14)10-12/h1-7,10,13,17H,8-9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5199 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.55131	SlogP: 3.5006	Reactive groups: 0

Topological Properties
Globularity: 0.158609	Sterimol/B1: 3.39979	Sterimol/B2: 3.87266	Sterimol/B3: 4.17204
Sterimol/B4: 6.14096	Sterimol/L: 12.0209

Surface and Volume Properties
Accessible surface: 442.703	Positive charged surface: 260.062	Negative charged surface: 182.641	Volume: 236.125
Hydrophobic surface: 350.989	Hydrophilic surface: 91.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.