MMsINC Database Search


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MMsINC code: MMs02878306

Type: Neutral
Formula: C₁₁H₂₄O

SMILES:

OC(CC(C)C)(CCCCC)C

InChI:

InChI=1/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2394 kcal/mol

Physical Properties
Molecular Weight: 172.312 g/mol	logS: -3.34927	SlogP: 3.3638	Reactive groups: 0

Topological Properties
Globularity: 0.0849301	Sterimol/B1: 3.03627	Sterimol/B2: 3.05289	Sterimol/B3: 3.6862
Sterimol/B4: 3.79107	Sterimol/L: 14.6871

Surface and Volume Properties
Accessible surface: 431.351	Positive charged surface: 326.201	Negative charged surface: 105.15	Volume: 211.125
Hydrophobic surface: 329.896	Hydrophilic surface: 101.455

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.