MMsINC Database Search


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MMsINC code: MMs01585685

Type: Neutral
Formula: C₁₇H₂₂ClNO₄

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O

InChI:

InChI=1/C17H22ClNO4/c1-10-4-3-5-14(11(10)2)19-16(21)9-23-17(22)13-7-6-12(18)8-15(13)20/h6-8,10-11,14,20H,3-5,9H2,1-2H3,(H,19,21)/t10-,11+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4804 kcal/mol

Physical Properties
Molecular Weight: 339.819 g/mol	logS: -4.49965	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.0709489	Sterimol/B1: 2.80219	Sterimol/B2: 4.26975	Sterimol/B3: 4.32328
Sterimol/B4: 5.45149	Sterimol/L: 18.6522

Surface and Volume Properties
Accessible surface: 587.434	Positive charged surface: 353.14	Negative charged surface: 234.294	Volume: 317.25
Hydrophobic surface: 443.128	Hydrophilic surface: 144.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.