MMsINC Database Search


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MMsINC code: MMs02842052

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

OC1C=CC2=C(CCC=C2)Cc2c1cccc2

InChI:

InChI=1/C16H16O/c17-16-10-9-12-5-1-2-6-13(12)11-14-7-3-4-8-15(14)16/h1,3-5,7-10,16-17H,2,6,11H2/b10-9+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=299.941 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -3.72944	SlogP: 3.57437	Reactive groups: 0

Topological Properties
Globularity: 0.0895676	Sterimol/B1: 2.45453	Sterimol/B2: 2.58489	Sterimol/B3: 3.70802
Sterimol/B4: 7.14602	Sterimol/L: 12.7311

Surface and Volume Properties
Accessible surface: 437.216	Positive charged surface: 291.696	Negative charged surface: 143.296	Volume: 229.875
Hydrophobic surface: 365.715	Hydrophilic surface: 71.501

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

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.