MMsINC Database Search


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MMsINC code: MMs01744106

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1c2c(C(CC1=O)c1ccccc1)c(ccc2)C

InChI:

InChI=1/C16H14O2/c1-11-6-5-9-14-16(11)13(10-15(17)18-14)12-7-3-2-4-8-12/h2-9,13H,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.724 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.32495	SlogP: 3.43602	Reactive groups: 0

Topological Properties
Globularity: 0.182552	Sterimol/B1: 2.30277	Sterimol/B2: 3.06158	Sterimol/B3: 5.01998
Sterimol/B4: 7.15592	Sterimol/L: 11.9561

Surface and Volume Properties
Accessible surface: 426.186	Positive charged surface: 241.719	Negative charged surface: 184.468	Volume: 235
Hydrophobic surface: 362.902	Hydrophilic surface: 63.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.