MMsINC Database Search


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MMsINC code: MMs02314323

Type: Neutral
Formula: C₁₇H₂₂ClNO₃

SMILES:

Clc1cc(CN(C(=O)C)C2CCCCC2)c(OC(=O)C)cc1

InChI:

InChI=1/C17H22ClNO3/c1-12(20)19(16-6-4-3-5-7-16)11-14-10-15(18)8-9-17(14)22-13(2)21/h8-10,16H,3-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.399 kcal/mol

Physical Properties
Molecular Weight: 323.82 g/mol	logS: -3.99133	SlogP: 4.2129	Reactive groups: 0

Topological Properties
Globularity: 0.230385	Sterimol/B1: 2.54434	Sterimol/B2: 2.84187	Sterimol/B3: 4.89102
Sterimol/B4: 9.15794	Sterimol/L: 13.9626

Surface and Volume Properties
Accessible surface: 522.244	Positive charged surface: 295.549	Negative charged surface: 226.695	Volume: 308.25
Hydrophobic surface: 458.655	Hydrophilic surface: 63.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.