MMsINC Database Search


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MMsINC code: MMs01756372

Type: Neutral
Formula: C₂₂H₁₇Cl₂NO₃

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)COc1ccc(cc1)C=O

InChI:

InChI=1/C22H17Cl2NO3/c23-15-3-7-21-19(9-15)20-10-16(24)4-8-22(20)25(21)11-17(27)13-28-18-5-1-14(12-26)2-6-18/h1-10,12,17,27H,11,13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7989 kcal/mol

Physical Properties
Molecular Weight: 414.288 g/mol	logS: -6.53234	SlogP: 5.6201	Reactive groups: 1

Topological Properties
Globularity: 0.0482056	Sterimol/B1: 2.74418	Sterimol/B2: 4.88428	Sterimol/B3: 6.08109
Sterimol/B4: 6.4509	Sterimol/L: 18.5157

Surface and Volume Properties
Accessible surface: 656.383	Positive charged surface: 297.108	Negative charged surface: 349.158	Volume: 370.25
Hydrophobic surface: 559.596	Hydrophilic surface: 96.787

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.