MMsINC Database Search


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MMsINC code: MMs01522859

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COc1ccc(OC)cc1)C

InChI:

InChI=1/C17H17Cl2NO3/c1-11(15-8-3-12(18)9-16(15)19)20-17(21)10-23-14-6-4-13(22-2)5-7-14/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1715 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -5.2219	SlogP: 4.3537	Reactive groups: 0

Topological Properties
Globularity: 0.029661	Sterimol/B1: 2.30655	Sterimol/B2: 2.59288	Sterimol/B3: 4.69641
Sterimol/B4: 6.97316	Sterimol/L: 19.0009

Surface and Volume Properties
Accessible surface: 605.122	Positive charged surface: 314.087	Negative charged surface: 291.036	Volume: 315.5
Hydrophobic surface: 529.474	Hydrophilic surface: 75.648

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.