MMsINC Database Search


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MMsINC code: MMs01608099

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)cc(C(=O)C)c1OCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H17Cl2NO3/c1-3-12-4-6-14(7-5-12)21-17(23)10-24-18-15(11(2)22)8-13(19)9-16(18)20/h4-9H,3,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.914 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -6.20168	SlogP: 4.77587	Reactive groups: 0

Topological Properties
Globularity: 0.0313967	Sterimol/B1: 2.96645	Sterimol/B2: 3.45481	Sterimol/B3: 4.26891
Sterimol/B4: 6.42957	Sterimol/L: 19.6454

Surface and Volume Properties
Accessible surface: 617.755	Positive charged surface: 309.942	Negative charged surface: 307.813	Volume: 329.125
Hydrophobic surface: 525.145	Hydrophilic surface: 92.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.