MMsINC Database Search


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MMsINC code: MMs02348911

Type: Neutral
Formula: C₁₆H₂₀O

SMILES:

O=C(C(CC1CCC=CC1)C)c1ccccc1

InChI:

InChI=1/C16H20O/c1-13(12-14-8-4-2-5-9-14)16(17)15-10-6-3-7-11-15/h2-4,6-7,10-11,13-14H,5,8-9,12H2,1H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.268 kcal/mol

Physical Properties
Molecular Weight: 228.335 g/mol	logS: -3.92565	SlogP: 4.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0761035	Sterimol/B1: 1.969	Sterimol/B2: 3.59935	Sterimol/B3: 4.75339
Sterimol/B4: 5.00488	Sterimol/L: 14.7185

Surface and Volume Properties
Accessible surface: 471.787	Positive charged surface: 296.198	Negative charged surface: 175.588	Volume: 250.5
Hydrophobic surface: 393.327	Hydrophilic surface: 78.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.