MMsINC Database Search


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MMsINC code: MMs01402082

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC(OC2CCCc3c2cccc3)=O)ccc1Cl

InChI:

InChI=1/C17H15Cl2NO2/c18-14-9-8-12(10-15(14)19)20-17(21)22-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5147 kcal/mol

Physical Properties
Molecular Weight: 336.218 g/mol	logS: -5.80113	SlogP: 5.71497	Reactive groups: 0

Topological Properties
Globularity: 0.0751847	Sterimol/B1: 2.47227	Sterimol/B2: 4.04928	Sterimol/B3: 4.47243
Sterimol/B4: 7.40299	Sterimol/L: 16.0568

Surface and Volume Properties
Accessible surface: 555.333	Positive charged surface: 273.548	Negative charged surface: 281.786	Volume: 298.125
Hydrophobic surface: 511.019	Hydrophilic surface: 44.314

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.