MMsINC Database Search


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MMsINC code: MMs00022771

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C1CCCCC1Cc1ccccc1

InChI:

InChI=1/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4397 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.45726	SlogP: 2.98837	Reactive groups: 0

Topological Properties
Globularity: 0.126486	Sterimol/B1: 2.84455	Sterimol/B2: 3.44813	Sterimol/B3: 3.89565
Sterimol/B4: 4.27576	Sterimol/L: 12.2717

Surface and Volume Properties
Accessible surface: 403.804	Positive charged surface: 261.514	Negative charged surface: 142.291	Volume: 203.5
Hydrophobic surface: 368.147	Hydrophilic surface: 35.657

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.