MMsINC Database Search


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MMsINC code: MMs02568943

Type: Neutral
Formula: C₁₈H₁₀ClNO₆

SMILES:

ClC1=COc2c(ccc(OC(=O)\C=C\c3cc([N+](=O)[O-])ccc3)c2)C1=O

InChI:

InChI=1/C18H10ClNO6/c19-15-10-25-16-9-13(5-6-14(16)18(15)22)26-17(21)7-4-11-2-1-3-12(8-11)20(23)24/h1-10H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.451 kcal/mol

Physical Properties
Molecular Weight: 371.732 g/mol	logS: -6.72273	SlogP: 3.9778	Reactive groups: 1

Topological Properties
Globularity: 0.0417819	Sterimol/B1: 2.43608	Sterimol/B2: 3.17676	Sterimol/B3: 4.40807
Sterimol/B4: 5.83807	Sterimol/L: 20.8523

Surface and Volume Properties
Accessible surface: 593.728	Positive charged surface: 218.697	Negative charged surface: 375.031	Volume: 305.375
Hydrophobic surface: 438.129	Hydrophilic surface: 155.599

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.