MMsINC Database Search


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MMsINC code: MMs01329704

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₄

SMILES:

Clc1cccc(Cl)c1COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C17H10Cl2O4/c18-12-5-3-6-13(19)11(12)9-22-17(21)16-8-14(20)10-4-1-2-7-15(10)23-16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6585 kcal/mol

Physical Properties
Molecular Weight: 349.169 g/mol	logS: -6.42524	SlogP: 4.4622	Reactive groups: 1

Topological Properties
Globularity: 0.0615345	Sterimol/B1: 3.36423	Sterimol/B2: 4.74396	Sterimol/B3: 4.74718
Sterimol/B4: 6.47578	Sterimol/L: 15.3051

Surface and Volume Properties
Accessible surface: 555.021	Positive charged surface: 234.987	Negative charged surface: 320.034	Volume: 291.5
Hydrophobic surface: 472.025	Hydrophilic surface: 82.996

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.