MMsINC Database Search


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MMsINC code: MMs02009449

Type: Neutral
Formula: C₂₀H₁₄Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1C1=COc2c(ccc(OC(=O)C3OCCC3)c2)C1=O

InChI:

InChI=1/C20H14Cl2O5/c21-11-3-5-13(16(22)8-11)15-10-26-18-9-12(4-6-14(18)19(15)23)27-20(24)17-2-1-7-25-17/h3-6,8-10,17H,1-2,7H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.761 kcal/mol

Physical Properties
Molecular Weight: 405.233 g/mol	logS: -6.76904	SlogP: 4.694	Reactive groups: 1

Topological Properties
Globularity: 0.0318598	Sterimol/B1: 2.46734	Sterimol/B2: 3.36183	Sterimol/B3: 3.83911
Sterimol/B4: 5.4472	Sterimol/L: 20.682

Surface and Volume Properties
Accessible surface: 630.465	Positive charged surface: 307.521	Negative charged surface: 322.944	Volume: 341
Hydrophobic surface: 556.305	Hydrophilic surface: 74.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.