MMsINC Database Search


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

MMsINC code: MMs02418632

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

O(C(=O)CC1CC(C(O)C)C1(C)C)C

InChI:

InChI=1/C11H20O3/c1-7(12)9-5-8(11(9,2)3)6-10(13)14-4/h7-9,12H,5-6H2,1-4H3/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8265 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -1.74078	SlogP: 1.5926	Reactive groups: 1

Topological Properties
Globularity: 0.133577	Sterimol/B1: 2.1333	Sterimol/B2: 2.89827	Sterimol/B3: 3.96221
Sterimol/B4: 6.69113	Sterimol/L: 13.2386

Surface and Volume Properties
Accessible surface: 428.807	Positive charged surface: 285.217	Negative charged surface: 94.4428	Volume: 213.625
Hydrophobic surface: 301.216	Hydrophilic surface: 127.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.