MMsINC Database Search


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MMsINC code: MMs02351322

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O(CC)c1ccccc1C=1CCCCCC=1

InChI:

InChI=1/C15H20O/c1-2-16-15-12-8-7-11-14(15)13-9-5-3-4-6-10-13/h7-9,11-12H,2-6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9051 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.33668	SlogP: 4.4328	Reactive groups: 0

Topological Properties
Globularity: 0.142	Sterimol/B1: 2.0517	Sterimol/B2: 3.72487	Sterimol/B3: 3.98357
Sterimol/B4: 8.92217	Sterimol/L: 11.5335

Surface and Volume Properties
Accessible surface: 459.065	Positive charged surface: 327.653	Negative charged surface: 131.412	Volume: 240.625
Hydrophobic surface: 430.834	Hydrophilic surface: 28.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.