MMsINC Database Search


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MMsINC code: MMs01823023

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

ClCC(O)Cn1c2c(cc([N+](=O)[O-])cc2)c2c1cccc2

InChI:

InChI=1/C15H13ClN2O3/c16-8-11(19)9-17-14-4-2-1-3-12(14)13-7-10(18(20)21)5-6-15(13)17/h1-7,11,19H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7208 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.76844	SlogP: 3.5688	Reactive groups: 1

Topological Properties
Globularity: 0.0542464	Sterimol/B1: 2.51344	Sterimol/B2: 3.04838	Sterimol/B3: 3.63132
Sterimol/B4: 8.70014	Sterimol/L: 14.1077

Surface and Volume Properties
Accessible surface: 501.851	Positive charged surface: 206.613	Negative charged surface: 284.382	Volume: 268.875
Hydrophobic surface: 322.396	Hydrophilic surface: 179.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.