MMsINC Database Search


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MMsINC code: MMs00502815

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H15ClN2O3/c1-9-5-13-12(8-17(21)19-15(13)6-10(9)2)11-3-4-14(18)16(7-11)20(22)23/h3-7,12H,8H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4772 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -5.76758	SlogP: 4.33914	Reactive groups: 0

Topological Properties
Globularity: 0.183871	Sterimol/B1: 2.25342	Sterimol/B2: 3.8388	Sterimol/B3: 5.06916
Sterimol/B4: 8.07468	Sterimol/L: 13.8895

Surface and Volume Properties
Accessible surface: 524.27	Positive charged surface: 245.617	Negative charged surface: 278.653	Volume: 288.75
Hydrophobic surface: 390.72	Hydrophilic surface: 133.55

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.