MMsINC Database Search


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MMsINC code: MMs02864089

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

OC(CCCCCC)c1ccccc1

InChI:

InChI=1/C13H20O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10,13-14H,2-4,8,11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4829 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.74576	SlogP: 3.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0591027	Sterimol/B1: 2.8008	Sterimol/B2: 3.62581	Sterimol/B3: 3.65334
Sterimol/B4: 3.77694	Sterimol/L: 15.9478

Surface and Volume Properties
Accessible surface: 459.571	Positive charged surface: 316.479	Negative charged surface: 143.092	Volume: 221.75
Hydrophobic surface: 399.298	Hydrophilic surface: 60.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.