MMsINC Database Search


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MMsINC code: MMs02675199

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(NC(Oc2ccc(Cl)cc2C)=O)ccc1C

InChI:

InChI=1/C15H13Cl2NO2/c1-9-3-5-12(8-13(9)17)18-15(19)20-14-6-4-11(16)7-10(14)2/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6415 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.18564	SlogP: 5.22114	Reactive groups: 0

Topological Properties
Globularity: 0.0798605	Sterimol/B1: 2.85805	Sterimol/B2: 3.11497	Sterimol/B3: 4.64057
Sterimol/B4: 4.8519	Sterimol/L: 16.2928

Surface and Volume Properties
Accessible surface: 528.499	Positive charged surface: 238.335	Negative charged surface: 290.164	Volume: 272.875
Hydrophobic surface: 480.793	Hydrophilic surface: 47.706

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

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.