MMsINC Database Search


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MMsINC code: MMs01447236

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COc1ccc(OC)cc1[N+](=O)[O-])C

InChI:

InChI=1/C17H16Cl2N2O5/c1-10(13-5-3-11(18)7-14(13)19)20-17(22)9-26-16-6-4-12(25-2)8-15(16)21(23)24/h3-8,10H,9H2,1-2H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.187 kcal/mol

Physical Properties
Molecular Weight: 399.23 g/mol	logS: -6.01213	SlogP: 4.2619	Reactive groups: 0

Topological Properties
Globularity: 0.0310982	Sterimol/B1: 2.24409	Sterimol/B2: 3.97268	Sterimol/B3: 4.75521
Sterimol/B4: 6.61879	Sterimol/L: 19.0251

Surface and Volume Properties
Accessible surface: 632.774	Positive charged surface: 302.25	Negative charged surface: 330.524	Volume: 336
Hydrophobic surface: 491.683	Hydrophilic surface: 141.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.