MMsINC Database Search


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MMsINC code: MMs03005703

Type: Neutral
Formula: C₁₁H₂₄O₂

SMILES:

O(C(CCCC(C(O)C)C)(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1509 kcal/mol

Physical Properties
Molecular Weight: 188.311 g/mol	logS: -1.52112	SlogP: 2.5986	Reactive groups: 0

Topological Properties
Globularity: 0.102514	Sterimol/B1: 2.137	Sterimol/B2: 2.7014	Sterimol/B3: 4.88778
Sterimol/B4: 4.99109	Sterimol/L: 13.5957

Surface and Volume Properties
Accessible surface: 440.928	Positive charged surface: 343.772	Negative charged surface: 97.156	Volume: 222.25
Hydrophobic surface: 321.99	Hydrophilic surface: 118.938

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.