MMsINC Database Search


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MMsINC code: MMs01688048

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccc(cc1)CC(=O)NCc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C15H13ClN2O4/c16-12-3-1-10(2-4-12)7-15(20)17-9-11-8-13(18(21)22)5-6-14(11)19/h1-6,8,19H,7,9H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1635 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.52295	SlogP: 3.07907	Reactive groups: 0

Topological Properties
Globularity: 0.0353026	Sterimol/B1: 2.72036	Sterimol/B2: 3.60754	Sterimol/B3: 3.86371
Sterimol/B4: 5.55843	Sterimol/L: 18.274

Surface and Volume Properties
Accessible surface: 544.939	Positive charged surface: 253.132	Negative charged surface: 291.807	Volume: 277.125
Hydrophobic surface: 380.574	Hydrophilic surface: 164.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.