MMsINC Database Search


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MMsINC code: MMs00512610

Type: Neutral
Formula: C₁₆H₁₂ClNO₇

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(Oc1ccc(cc1OC)C(OC)=O)=O

InChI:

InChI=1/C16H12ClNO7/c1-23-14-7-9(15(19)24-2)3-6-13(14)25-16(20)11-5-4-10(18(21)22)8-12(11)17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.117 kcal/mol

Physical Properties
Molecular Weight: 365.725 g/mol	logS: -5.45557	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0513992	Sterimol/B1: 2.302	Sterimol/B2: 3.47293	Sterimol/B3: 5.1414
Sterimol/B4: 7.21349	Sterimol/L: 18.6828

Surface and Volume Properties
Accessible surface: 594.81	Positive charged surface: 322.154	Negative charged surface: 272.656	Volume: 298.625
Hydrophobic surface: 448.157	Hydrophilic surface: 146.653

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