MMsINC Database Search


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MMsINC code: MMs00049112

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=Cc1ccccc1-c1ccccc1C

InChI:

InChI=1/C14H12O/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(14)10-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0765 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.29129	SlogP: 3.47452	Reactive groups: 1

Topological Properties
Globularity: 0.175153	Sterimol/B1: 2.29349	Sterimol/B2: 2.51607	Sterimol/B3: 4.94168
Sterimol/B4: 5.51587	Sterimol/L: 12.1549

Surface and Volume Properties
Accessible surface: 399.807	Positive charged surface: 214.83	Negative charged surface: 183.063	Volume: 204.5
Hydrophobic surface: 350.239	Hydrophilic surface: 49.568

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.