MMsINC Database Search


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MMsINC code: MMs00777571

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₅

SMILES:

Clc1cc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H11ClN2O5/c17-11-5-6-13(16(21)22)14(9-11)18-15(20)7-4-10-2-1-3-12(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9736 kcal/mol

Physical Properties
Molecular Weight: 346.726 g/mol	logS: -5.35461	SlogP: 3.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0123834	Sterimol/B1: 2.17135	Sterimol/B2: 3.19918	Sterimol/B3: 3.38801
Sterimol/B4: 7.52413	Sterimol/L: 17.6627

Surface and Volume Properties
Accessible surface: 558.173	Positive charged surface: 223.204	Negative charged surface: 334.969	Volume: 289
Hydrophobic surface: 353.772	Hydrophilic surface: 204.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00777572
CHEMBRIDGE-ZINC04695747