MMsINC Database Search


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MMsINC code: MMs01412908

Type: Neutral
Formula: C₁₁H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C(OCC1OC1)C

InChI:

InChI=1/C11H13ClO2/c1-8(13-6-11-7-14-11)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9313 kcal/mol

Physical Properties
Molecular Weight: 212.676 g/mol	logS: -2.85406	SlogP: 2.9119	Reactive groups: 1

Topological Properties
Globularity: 0.118184	Sterimol/B1: 2.2422	Sterimol/B2: 2.4343	Sterimol/B3: 4.4543
Sterimol/B4: 5.68726	Sterimol/L: 14.1166

Surface and Volume Properties
Accessible surface: 441.604	Positive charged surface: 220.445	Negative charged surface: 221.159	Volume: 205.375
Hydrophobic surface: 388.637	Hydrophilic surface: 52.967

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

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.