MMsINC Database Search


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MMsINC code: MMs02959882

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(C(NC(=O)C)c2cc(Cl)ccc2)c(O)c2ncccc12

InChI:

InChI=1/C18H14Cl2N2O2/c1-10(23)22-16(11-4-2-5-12(19)8-11)14-9-15(20)13-6-3-7-21-17(13)18(14)24/h2-9,16,24H,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2781 kcal/mol

Physical Properties
Molecular Weight: 361.228 g/mol	logS: -5.00144	SlogP: 4.5682	Reactive groups: 0

Topological Properties
Globularity: 0.234017	Sterimol/B1: 2.31555	Sterimol/B2: 3.79724	Sterimol/B3: 5.72432
Sterimol/B4: 9.3945	Sterimol/L: 13.1395

Surface and Volume Properties
Accessible surface: 572.689	Positive charged surface: 270.204	Negative charged surface: 296.708	Volume: 314.5
Hydrophobic surface: 481.458	Hydrophilic surface: 91.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.