MMsINC Database Search


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MMsINC code: MMs01781611

Type: Neutral
Formula: C₁₂H₂₄O

SMILES:

OC(CCCCCC)C1CCCC1

InChI:

InChI=1/C12H24O/c1-2-3-4-5-10-12(13)11-8-6-7-9-11/h11-13H,2-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9184 kcal/mol

Physical Properties
Molecular Weight: 184.323 g/mol	logS: -3.63701	SlogP: 3.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0475184	Sterimol/B1: 2.61146	Sterimol/B2: 3.33456	Sterimol/B3: 3.55185
Sterimol/B4: 4.0753	Sterimol/L: 15.751

Surface and Volume Properties
Accessible surface: 456.043	Positive charged surface: 368.364	Negative charged surface: 87.6797	Volume: 220.75
Hydrophobic surface: 396.018	Hydrophilic surface: 60.025

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.