MMsINC Database Search


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MMsINC code: MMs02251036

Type: Neutral
Formula: C₁₅H₂₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(CCCCC)C(OCC)=O

InChI:

InChI=1/C15H20Cl2O3/c1-3-5-6-7-14(15(18)19-4-2)20-13-9-8-11(16)10-12(13)17/h8-10,14H,3-7H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6651 kcal/mol

Physical Properties
Molecular Weight: 319.228 g/mol	logS: -5.71386	SlogP: 4.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0867908	Sterimol/B1: 3.26258	Sterimol/B2: 4.59601	Sterimol/B3: 6.58222
Sterimol/B4: 7.02045	Sterimol/L: 14.7881

Surface and Volume Properties
Accessible surface: 597.647	Positive charged surface: 335.622	Negative charged surface: 262.025	Volume: 296.125
Hydrophobic surface: 520.901	Hydrophilic surface: 76.746

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.