MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02331670

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

O=C1CCCCC1(CCC(O)=O)C

InChI:

InChI=1/C10H16O3/c1-10(7-5-9(12)13)6-3-2-4-8(10)11/h2-7H2,1H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5279 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -0.90919	SlogP: 2.0006	Reactive groups: 0

Topological Properties
Globularity: 0.169889	Sterimol/B1: 1.98142	Sterimol/B2: 3.13539	Sterimol/B3: 4.6579
Sterimol/B4: 4.76727	Sterimol/L: 12.2821

Surface and Volume Properties
Accessible surface: 372.721	Positive charged surface: 250.203	Negative charged surface: 122.517	Volume: 182.5
Hydrophobic surface: 233.933	Hydrophilic surface: 138.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02331671
NCID-ZINC01702320