MMsINC Database Search


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MMsINC code: MMs00281528

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O=C(C(=O)c1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C16H14O2/c1-11-8-9-12(2)14(10-11)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1384 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.73688	SlogP: 3.36904	Reactive groups: 1

Topological Properties
Globularity: 0.126257	Sterimol/B1: 1.97679	Sterimol/B2: 3.63561	Sterimol/B3: 4.50882
Sterimol/B4: 7.71705	Sterimol/L: 12.8319

Surface and Volume Properties
Accessible surface: 471.14	Positive charged surface: 250.459	Negative charged surface: 220.681	Volume: 243.5
Hydrophobic surface: 417.181	Hydrophilic surface: 53.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.