MMsINC Database Search


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MMsINC code: MMs01506695

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cc(cc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C15H13ClN2O3/c1-9-6-10(2)14(13(16)7-9)17-15(19)11-4-3-5-12(8-11)18(20)21/h3-8H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8419 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.51378	SlogP: 4.11734	Reactive groups: 0

Topological Properties
Globularity: 0.0927506	Sterimol/B1: 3.58697	Sterimol/B2: 4.01736	Sterimol/B3: 4.11097
Sterimol/B4: 5.18783	Sterimol/L: 16.1968

Surface and Volume Properties
Accessible surface: 519.799	Positive charged surface: 222.172	Negative charged surface: 297.627	Volume: 271.625
Hydrophobic surface: 408.757	Hydrophilic surface: 111.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.