MMsINC Database Search


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MMsINC code: MMs01335195

Type: Neutral
Formula: C₁₅H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(OC1CCCC1)=O

InChI:

InChI=1/C15H18Cl2O3/c16-11-7-8-14(13(17)10-11)19-9-3-6-15(18)20-12-4-1-2-5-12/h7-8,10,12H,1-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2761 kcal/mol

Physical Properties
Molecular Weight: 317.212 g/mol	logS: -4.35162	SlogP: 4.6382	Reactive groups: 1

Topological Properties
Globularity: 0.0261689	Sterimol/B1: 2.52312	Sterimol/B2: 2.94167	Sterimol/B3: 3.81016
Sterimol/B4: 6.37322	Sterimol/L: 19.4122

Surface and Volume Properties
Accessible surface: 581.731	Positive charged surface: 328.495	Negative charged surface: 253.237	Volume: 288.25
Hydrophobic surface: 548.148	Hydrophilic surface: 33.583

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

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Ions/Tautomers related molecules: no related molecules available.