MMsINC Database Search


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MMsINC code: MMs02245048

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=CC(Cc1ccc(cc1)CCC)C

InChI:

InChI=1/C13H18O/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h5-8,10-11H,3-4,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1273 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.04051	SlogP: 3.01654	Reactive groups: 1

Topological Properties
Globularity: 0.0583252	Sterimol/B1: 3.09319	Sterimol/B2: 3.14124	Sterimol/B3: 3.45638
Sterimol/B4: 3.91624	Sterimol/L: 14.7365

Surface and Volume Properties
Accessible surface: 439.506	Positive charged surface: 287.524	Negative charged surface: 151.982	Volume: 213.625
Hydrophobic surface: 343.773	Hydrophilic surface: 95.733

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.