MMsINC Database Search


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MMsINC code: MMs00025430

Type: Neutral
Formula: C₁₁H₂₄O

SMILES:

OC(C(CC)C)CCCCCC

InChI:

InChI=1/C11H24O/c1-4-6-7-8-9-11(12)10(3)5-2/h10-12H,4-9H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4179 kcal/mol

Physical Properties
Molecular Weight: 172.312 g/mol	logS: -3.22383	SlogP: 3.3638	Reactive groups: 0

Topological Properties
Globularity: 0.0528606	Sterimol/B1: 3.12849	Sterimol/B2: 3.17781	Sterimol/B3: 3.37814
Sterimol/B4: 3.75393	Sterimol/L: 15.9101

Surface and Volume Properties
Accessible surface: 445.241	Positive charged surface: 344.711	Negative charged surface: 100.529	Volume: 211.75
Hydrophobic surface: 352.162	Hydrophilic surface: 93.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.