MMsINC Database Search


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MMsINC code: MMs03173193

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

O=C/1CC(CC\C\1=C/c1ccccc1)C

InChI:

InChI=1/C14H16O/c1-11-7-8-13(14(15)9-11)10-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3/b13-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.453 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -3.35009	SlogP: 3.4591	Reactive groups: 1

Topological Properties
Globularity: 0.0835653	Sterimol/B1: 2.54439	Sterimol/B2: 2.71583	Sterimol/B3: 3.45933
Sterimol/B4: 4.97516	Sterimol/L: 13.2826

Surface and Volume Properties
Accessible surface: 423.743	Positive charged surface: 281.368	Negative charged surface: 142.375	Volume: 215.25
Hydrophobic surface: 385.046	Hydrophilic surface: 38.697

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.