MMsINC Database Search


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MMsINC code: MMs02369864

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₇

SMILES:

Clc1c(C)c(C(Oc2cc(C)c(C(OC)=O)c(O)c2)=O)c(O)c(Cl)c1O

InChI:

InChI=1/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.391 kcal/mol

Physical Properties
Molecular Weight: 401.198 g/mol	logS: -4.89779	SlogP: 3.73284	Reactive groups: 0

Topological Properties
Globularity: 0.0285554	Sterimol/B1: 2.83838	Sterimol/B2: 3.08604	Sterimol/B3: 3.3908
Sterimol/B4: 6.76653	Sterimol/L: 17.6415

Surface and Volume Properties
Accessible surface: 603.381	Positive charged surface: 310.801	Negative charged surface: 292.581	Volume: 325.375
Hydrophobic surface: 422.462	Hydrophilic surface: 180.919

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.