MMsINC Database Search


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MMsINC code: MMs01578778

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(C)c(cc2)C)=O)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1833 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.16605	SlogP: 3.33454	Reactive groups: 0

Topological Properties
Globularity: 0.0180168	Sterimol/B1: 2.6217	Sterimol/B2: 3.47713	Sterimol/B3: 4.31935
Sterimol/B4: 5.39053	Sterimol/L: 17.8584

Surface and Volume Properties
Accessible surface: 595.789	Positive charged surface: 332.355	Negative charged surface: 263.434	Volume: 304.5
Hydrophobic surface: 468.507	Hydrophilic surface: 127.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.