MMsINC Database Search


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MMsINC code: MMs00008798

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.739 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.51916	SlogP: 3.11197	Reactive groups: 0

Topological Properties
Globularity: 0.0853638	Sterimol/B1: 3.51504	Sterimol/B2: 3.61699	Sterimol/B3: 3.62102
Sterimol/B4: 3.95029	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 421.223	Positive charged surface: 229.336	Negative charged surface: 191.887	Volume: 209.125
Hydrophobic surface: 394.367	Hydrophilic surface: 26.856

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.