MMsINC Database Search


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MMsINC code: MMs03269790

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(C(CCCC(C)C)C)C

InChI:

InChI=1/C10H22O/c1-8(2)6-5-7-9(3)10(4)11/h8-11H,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)=22.6326 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -3.02206	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.0998579	Sterimol/B1: 1.969	Sterimol/B2: 3.2616	Sterimol/B3: 4.1508
Sterimol/B4: 4.69094	Sterimol/L: 13.4563

Surface and Volume Properties
Accessible surface: 411.116	Positive charged surface: 311.342	Negative charged surface: 99.7738	Volume: 193.375
Hydrophobic surface: 287.94	Hydrophilic surface: 123.176

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.