MMsINC Database Search


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MMsINC code: MMs00167124

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1nccc(c1)C)C

InChI:

InChI=1/C15H14Cl2N2O2/c1-9-5-6-18-14(7-9)19-15(20)10(2)21-13-4-3-11(16)8-12(13)17/h3-8,10H,1-2H3,(H,18,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7763 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.75452	SlogP: 4.10282	Reactive groups: 0

Topological Properties
Globularity: 0.0430447	Sterimol/B1: 2.67779	Sterimol/B2: 2.87233	Sterimol/B3: 4.7382
Sterimol/B4: 6.07732	Sterimol/L: 18.0241

Surface and Volume Properties
Accessible surface: 565.122	Positive charged surface: 283.111	Negative charged surface: 282.012	Volume: 286.5
Hydrophobic surface: 489.961	Hydrophilic surface: 75.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.