MMsINC Database Search


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MMsINC code: MMs02254079

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CC(CC)C)CC(C)C

InChI:

InChI=1/C10H22O/c1-5-9(4)7-10(11)6-8(2)3/h8-11H,5-7H2,1-4H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8897 kcal/mol

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

Topological Properties
Globularity: 0.0812593	Sterimol/B1: 3.1205	Sterimol/B2: 3.21198	Sterimol/B3: 3.28772
Sterimol/B4: 3.56191	Sterimol/L: 13.4779

Surface and Volume Properties
Accessible surface: 404.607	Positive charged surface: 299.015	Negative charged surface: 105.592	Volume: 195.125
Hydrophobic surface: 289.801	Hydrophilic surface: 114.806

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.