MMsINC Database Search


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MMsINC code: MMs02676450

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

OC1(CCCCC1O)c1ccccc1

InChI:

InChI=1/C12H16O2/c13-11-8-4-5-9-12(11,14)10-6-2-1-3-7-10/h1-3,6-7,11,13-14H,4-5,8-9H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3398 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.90928	SlogP: 2.1206	Reactive groups: 0

Topological Properties
Globularity: 0.162077	Sterimol/B1: 2.9799	Sterimol/B2: 3.59439	Sterimol/B3: 3.73308
Sterimol/B4: 3.78908	Sterimol/L: 12.0705

Surface and Volume Properties
Accessible surface: 388.837	Positive charged surface: 258.482	Negative charged surface: 130.355	Volume: 196.875
Hydrophobic surface: 323.363	Hydrophilic surface: 65.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.