MMsINC Database Search


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MMsINC code: MMs03412890

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

Oc1ccc2c(ccc(c2)CCC)c1CC

InChI:

InChI=1/C15H18O/c1-3-5-11-6-8-14-12(10-11)7-9-15(16)13(14)4-2/h6-10,16H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4503 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -5.08086	SlogP: 4.06024	Reactive groups: 0

Topological Properties
Globularity: 0.0518808	Sterimol/B1: 2.44089	Sterimol/B2: 3.237	Sterimol/B3: 4.01913
Sterimol/B4: 5.03493	Sterimol/L: 13.6154

Surface and Volume Properties
Accessible surface: 456.545	Positive charged surface: 289.629	Negative charged surface: 157.133	Volume: 233.75
Hydrophobic surface: 370.338	Hydrophilic surface: 86.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.