MMsINC Database Search


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MMsINC code: MMs02175650

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O1C(=Cc2c(cccc2)C1=O)c1ccccc1C

InChI:

InChI=1/C16H12O2/c1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16(17)18-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7089 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -5.02241	SlogP: 3.66352	Reactive groups: 0

Topological Properties
Globularity: 0.0938932	Sterimol/B1: 2.25435	Sterimol/B2: 2.25646	Sterimol/B3: 5.11505
Sterimol/B4: 5.98312	Sterimol/L: 14.2342

Surface and Volume Properties
Accessible surface: 450.146	Positive charged surface: 244.034	Negative charged surface: 206.112	Volume: 235.375
Hydrophobic surface: 398.175	Hydrophilic surface: 51.971

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