MMsINC Database Search


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MMsINC code: MMs03338188

Type: Neutral
Formula: C₁₁H₁₃ClO₂

SMILES:

Clc1cc(ccc1OC(CC)C)C=O

InChI:

InChI=1/C11H13ClO2/c1-3-8(2)14-11-5-4-9(7-13)6-10(11)12/h4-8H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6342 kcal/mol

Physical Properties
Molecular Weight: 212.676 g/mol	logS: -3.03185	SlogP: 3.3298	Reactive groups: 1

Topological Properties
Globularity: 0.110476	Sterimol/B1: 2.45925	Sterimol/B2: 3.37089	Sterimol/B3: 4.80741
Sterimol/B4: 5.23736	Sterimol/L: 12.7023

Surface and Volume Properties
Accessible surface: 422.629	Positive charged surface: 240.452	Negative charged surface: 182.177	Volume: 205.625
Hydrophobic surface: 318.295	Hydrophilic surface: 104.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.