MMsINC Database Search


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MMsINC code: MMs02366427

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C)c1ccc2c(c1C)C(=O)c1c(C2)cccc1

InChI:

InChI=1/C16H14O2/c1-10-14(18-2)8-7-12-9-11-5-3-4-6-13(11)16(17)15(10)12/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1024 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.13942	SlogP: 3.13879	Reactive groups: 0

Topological Properties
Globularity: 0.0222425	Sterimol/B1: 1.969	Sterimol/B2: 2.78208	Sterimol/B3: 2.80962
Sterimol/B4: 6.81246	Sterimol/L: 14.5745

Surface and Volume Properties
Accessible surface: 448.623	Positive charged surface: 297.474	Negative charged surface: 151.149	Volume: 236.625
Hydrophobic surface: 420.87	Hydrophilic surface: 27.753

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.