MMsINC Database Search


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MMsINC code: MMs02352454

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

o1cccc1\C=C\1/CC2C(CCCC2)C/1=O

InChI:

InChI=1/C14H16O2/c15-14-11(9-12-5-3-7-16-12)8-10-4-1-2-6-13(10)14/h3,5,7,9-10,13H,1-2,4,6,8H2/b11-9+/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9578 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.71661	SlogP: 3.4422	Reactive groups: 1

Topological Properties
Globularity: 0.0998039	Sterimol/B1: 2.84142	Sterimol/B2: 3.61303	Sterimol/B3: 3.87775
Sterimol/B4: 4.70182	Sterimol/L: 13.4821

Surface and Volume Properties
Accessible surface: 428.939	Positive charged surface: 276.851	Negative charged surface: 152.088	Volume: 219.875
Hydrophobic surface: 395.671	Hydrophilic surface: 33.268

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.