MMsINC Database Search


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MMsINC code: MMs03004915

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

Oc1cc(cc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C16H12O/c17-16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)16/h1-11,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7617 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -5.32719	SlogP: 4.2124	Reactive groups: 0

Topological Properties
Globularity: 0.00209016	Sterimol/B1: 2.13052	Sterimol/B2: 2.20728	Sterimol/B3: 3.93247
Sterimol/B4: 5.11546	Sterimol/L: 14.2954

Surface and Volume Properties
Accessible surface: 442.874	Positive charged surface: 211.014	Negative charged surface: 209.717	Volume: 224.375
Hydrophobic surface: 397.484	Hydrophilic surface: 45.39

Pharmacophoric Properties
Hydrogen bond donors: 1	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.