MMsINC Database Search


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MMsINC code: MMs01782198

Type: Neutral
Formula: C₁₁H₂₄O

SMILES:

OC(CCCCCC(CC)C)C

InChI:

InChI=1/C11H24O/c1-4-10(2)8-6-5-7-9-11(3)12/h10-12H,4-9H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7639 kcal/mol

Physical Properties
Molecular Weight: 172.312 g/mol	logS: -3.85073	SlogP: 3.3638	Reactive groups: 0

Topological Properties
Globularity: 0.0494528	Sterimol/B1: 2.75747	Sterimol/B2: 3.10234	Sterimol/B3: 3.45781
Sterimol/B4: 3.7877	Sterimol/L: 15.9356

Surface and Volume Properties
Accessible surface: 454.698	Positive charged surface: 355.117	Negative charged surface: 99.5805	Volume: 212.5
Hydrophobic surface: 351.555	Hydrophilic surface: 103.143

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.