MMsINC Database Search


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MMsINC code: MMs03506138

Type: Neutral
Formula: C₁₁H₂₂O₂

SMILES:

OC(CCCC(C(C=O)C)C)(C)C

InChI:

InChI=1/C11H22O2/c1-9(10(2)8-12)6-5-7-11(3,4)13/h8-10,13H,5-7H2,1-4H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4242 kcal/mol

Physical Properties
Molecular Weight: 186.295 g/mol	logS: -1.79441	SlogP: 2.3987	Reactive groups: 1

Topological Properties
Globularity: 0.109078	Sterimol/B1: 1.969	Sterimol/B2: 3.12953	Sterimol/B3: 3.59016
Sterimol/B4: 5.61163	Sterimol/L: 13.6627

Surface and Volume Properties
Accessible surface: 431.804	Positive charged surface: 300.807	Negative charged surface: 130.997	Volume: 212
Hydrophobic surface: 272.506	Hydrophilic surface: 159.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.