MMsINC Database Search


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MMsINC code: MMs00377036

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)C(C([N+](=O)[O-])C(OC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15ClN2O4/c1-25-18(22)17(21(23)24)16(11-6-8-12(19)9-7-11)14-10-20-15-5-3-2-4-13(14)15/h2-10,16-17,20H,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4678 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -5.25544	SlogP: 3.7715	Reactive groups: 1

Topological Properties
Globularity: 0.239566	Sterimol/B1: 2.58733	Sterimol/B2: 3.77303	Sterimol/B3: 4.59794
Sterimol/B4: 7.12213	Sterimol/L: 14.4147

Surface and Volume Properties
Accessible surface: 555.219	Positive charged surface: 271.427	Negative charged surface: 281.525	Volume: 313.625
Hydrophobic surface: 423.5	Hydrophilic surface: 131.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.