MMsINC Database Search


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MMsINC code: MMs00008469

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=C(C)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9755 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.12353	SlogP: 3.5562	Reactive groups: 0

Topological Properties
Globularity: 0.00527256	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 3.2109
Sterimol/B4: 4.68492	Sterimol/L: 14.4184

Surface and Volume Properties
Accessible surface: 415.929	Positive charged surface: 199.502	Negative charged surface: 205.356	Volume: 206.75
Hydrophobic surface: 375.743	Hydrophilic surface: 40.186

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.