MMsINC Database Search


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MMsINC code: MMs00692060

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

O=C1C2C(CC=CC2)Cc2c1cccc2

InChI:

InChI=1/C14H14O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-5,7,11,13H,6,8-9H2/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6173 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -2.75187	SlogP: 3.00777	Reactive groups: 0

Topological Properties
Globularity: 0.159861	Sterimol/B1: 2.97758	Sterimol/B2: 3.36936	Sterimol/B3: 3.85689
Sterimol/B4: 5.59218	Sterimol/L: 11.8385

Surface and Volume Properties
Accessible surface: 391.737	Positive charged surface: 239.516	Negative charged surface: 152.221	Volume: 201.5
Hydrophobic surface: 327.961	Hydrophilic surface: 63.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.