MMsINC Database Search


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MMsINC code: MMs02251524

Type: Neutral
Formula: C₁₁H₂₄O₂

SMILES:

OC(C(CCCC)CC)CC(O)C

InChI:

InChI=1/C11H24O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h9-13H,4-8H2,1-3H3/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2413 kcal/mol

Physical Properties
Molecular Weight: 188.311 g/mol	logS: -2.50607	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0763431	Sterimol/B1: 2.44336	Sterimol/B2: 3.24588	Sterimol/B3: 3.34502
Sterimol/B4: 5.14198	Sterimol/L: 14.7183

Surface and Volume Properties
Accessible surface: 442.873	Positive charged surface: 328.325	Negative charged surface: 114.548	Volume: 216.125
Hydrophobic surface: 308.435	Hydrophilic surface: 134.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.