MMsINC Database Search


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MMsINC code: MMs01508798

Type: Neutral
Formula: C₁₅H₁₀ClNO₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H10ClNO6/c1-22-14(18)9-2-5-11(6-3-9)23-15(19)12-8-10(17(20)21)4-7-13(12)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.037 kcal/mol

Physical Properties
Molecular Weight: 335.699 g/mol	logS: -5.40519	SlogP: 3.254	Reactive groups: 0

Topological Properties
Globularity: 0.037439	Sterimol/B1: 2.73562	Sterimol/B2: 3.97914	Sterimol/B3: 4.62451
Sterimol/B4: 5.38975	Sterimol/L: 17.7286

Surface and Volume Properties
Accessible surface: 547.108	Positive charged surface: 261.91	Negative charged surface: 285.198	Volume: 274.125
Hydrophobic surface: 403.835	Hydrophilic surface: 143.273

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.