MMsINC Database Search


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MMsINC code: MMs03171660

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(C)c1ccc(cc1)C(CCC)C

InChI:

InChI=1/C13H18O/c1-4-5-10(2)12-6-8-13(9-7-12)11(3)14/h6-10H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5475 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -4.23195	SlogP: 3.7928	Reactive groups: 0

Topological Properties
Globularity: 0.104475	Sterimol/B1: 2.40124	Sterimol/B2: 2.53104	Sterimol/B3: 4.61789
Sterimol/B4: 5.183	Sterimol/L: 14.244

Surface and Volume Properties
Accessible surface: 432.566	Positive charged surface: 276.554	Negative charged surface: 156.012	Volume: 215.5
Hydrophobic surface: 349.296	Hydrophilic surface: 83.27

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.