MMsINC Database Search


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MMsINC code: MMs02154394

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C/1c2c(C\C\1=C/C1CCC=CC1)cccc2

InChI:

InChI=1/C16H16O/c17-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)16/h1-2,4-5,8-10,12H,3,6-7,11H2/b14-10-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4886 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.01962	SlogP: 3.70807	Reactive groups: 1

Topological Properties
Globularity: 0.0787743	Sterimol/B1: 3.56529	Sterimol/B2: 3.67857	Sterimol/B3: 3.97834
Sterimol/B4: 4.02743	Sterimol/L: 14.6175

Surface and Volume Properties
Accessible surface: 465.37	Positive charged surface: 300.746	Negative charged surface: 164.624	Volume: 236.25
Hydrophobic surface: 396.525	Hydrophilic surface: 68.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.