MMsINC Database Search


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MMsINC code: MMs02917803

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(CC)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C13H18O/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/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)=40.304 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.9185	SlogP: 3.7928	Reactive groups: 0

Topological Properties
Globularity: 0.0694265	Sterimol/B1: 2.44134	Sterimol/B2: 2.80809	Sterimol/B3: 4.50374
Sterimol/B4: 4.78969	Sterimol/L: 14.1366

Surface and Volume Properties
Accessible surface: 436.941	Positive charged surface: 287.784	Negative charged surface: 149.157	Volume: 215.25
Hydrophobic surface: 341.906	Hydrophilic surface: 95.035

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.