MMsINC Database Search


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

MMsINC code: MMs02176200

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

O(C)C1CCC(CC1)C(CC)C(O)=O

InChI:

InChI=1/C11H20O3/c1-3-10(11(12)13)8-4-6-9(14-2)7-5-8/h8-10H,3-7H2,1-2H3,(H,12,13)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8489 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -1.36018	SlogP: 2.3024	Reactive groups: 0

Topological Properties
Globularity: 0.0740905	Sterimol/B1: 2.5551	Sterimol/B2: 2.88782	Sterimol/B3: 3.61416
Sterimol/B4: 4.97096	Sterimol/L: 13.4024

Surface and Volume Properties
Accessible surface: 420.234	Positive charged surface: 331.168	Negative charged surface: 89.0667	Volume: 209.375
Hydrophobic surface: 314.842	Hydrophilic surface: 105.392

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

MMs02176201
MDPI-ZINC02011467