MMsINC Database Search


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MMsINC code: MMs03294137

Type: Neutral
Formula: C₁₁H₂₂O₃

SMILES:

O1C(OCC1CO)(C(CCCC)C)C

InChI:

InChI=1/C11H22O3/c1-4-5-6-9(2)11(3)13-8-10(7-12)14-11/h9-10,12H,4-8H2,1-3H3/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2772 kcal/mol

Physical Properties
Molecular Weight: 202.294 g/mol	logS: -2.4817	SlogP: 1.9366	Reactive groups: 0

Topological Properties
Globularity: 0.108312	Sterimol/B1: 2.7217	Sterimol/B2: 3.77817	Sterimol/B3: 4.12219
Sterimol/B4: 4.48673	Sterimol/L: 14.6543

Surface and Volume Properties
Accessible surface: 449.544	Positive charged surface: 350.163	Negative charged surface: 99.3807	Volume: 217.5
Hydrophobic surface: 325.694	Hydrophilic surface: 123.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.