MMsINC Database Search


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MMsINC code: MMs00063417

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)COc1cc(cc(c1)C)C

InChI:

InChI=1/C17H17ClN2O3/c1-11-6-12(2)8-15(7-11)23-10-16(21)19-20-17(22)13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.629 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.34235	SlogP: 2.79684	Reactive groups: 0

Topological Properties
Globularity: 0.00440178	Sterimol/B1: 2.08386	Sterimol/B2: 2.51241	Sterimol/B3: 2.51579
Sterimol/B4: 7.88995	Sterimol/L: 19.2409

Surface and Volume Properties
Accessible surface: 610.632	Positive charged surface: 313.322	Negative charged surface: 297.31	Volume: 309.375
Hydrophobic surface: 496.178	Hydrophilic surface: 114.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.