MMsINC Database Search


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MMsINC code: MMs02255112

Type: Neutral
Formula: C₁₁H₁₃ClO₃

SMILES:

Clc1cc(CCC)c(OCC(O)=O)cc1

InChI:

InChI=1/C11H13ClO3/c1-2-3-8-6-9(12)4-5-10(8)15-7-11(13)14/h4-6H,2-3,7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2474 kcal/mol

Physical Properties
Molecular Weight: 228.675 g/mol	logS: -3.3563	SlogP: 2.75587	Reactive groups: 0

Topological Properties
Globularity: 0.069103	Sterimol/B1: 2.0338	Sterimol/B2: 2.42845	Sterimol/B3: 3.05295
Sterimol/B4: 9.26452	Sterimol/L: 11.2541

Surface and Volume Properties
Accessible surface: 438.323	Positive charged surface: 241.315	Negative charged surface: 197.008	Volume: 209.25
Hydrophobic surface: 316.036	Hydrophilic surface: 122.287

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

MMs02255113
NCID-ZINC01602246