MMsINC Database Search


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

MMsINC code: MMs02257578

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1cc(C)c(cc1OCC(O)=O)C

InChI:

InChI=1/C10H11ClO3/c1-6-3-8(11)9(4-7(6)2)14-5-10(12)13/h3-4H,5H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3257 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -3.11323	SlogP: 2.42024	Reactive groups: 0

Topological Properties
Globularity: 0.0216345	Sterimol/B1: 2.17662	Sterimol/B2: 2.37893	Sterimol/B3: 2.51203
Sterimol/B4: 7.54622	Sterimol/L: 12.9771

Surface and Volume Properties
Accessible surface: 414.282	Positive charged surface: 216.436	Negative charged surface: 197.846	Volume: 191.75
Hydrophobic surface: 308.155	Hydrophilic surface: 106.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02257579
NCID-ZINC01605364