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MMsINC code: MMs02235809

Type: Neutral
Formula: C₁₀H₁₈O₃

SMILES:

OC(=O)C(CO)(C)C1CCCCC1

InChI:

InChI=1/C10H18O3/c1-10(7-11,9(12)13)8-5-3-2-4-6-8/h8,11H,2-7H2,1H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4757 kcal/mol

Physical Properties
Molecular Weight: 186.251 g/mol	logS: -2.14336	SlogP: 1.6499	Reactive groups: 0

Topological Properties
Globularity: 0.276342	Sterimol/B1: 2.25731	Sterimol/B2: 2.91796	Sterimol/B3: 4.66835
Sterimol/B4: 5.38824	Sterimol/L: 10.8793

Surface and Volume Properties
Accessible surface: 373.826	Positive charged surface: 282.487	Negative charged surface: 91.3396	Volume: 187.125
Hydrophobic surface: 245.139	Hydrophilic surface: 128.687

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

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

MMs02235810
NCID-ZINC01577590