MMsINC Database Search


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MMsINC code: MMs00507767

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₅

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OC(CC)C)=O

InChI:

InChI=1/C17H21ClN2O5/c1-5-8(2)25-16(22)13-9(3)19-17(23)20-14(13)10-6-11(18)15(21)12(7-10)24-4/h6-8,14,21H,5H2,1-4H3,(H2,19,20,23)/t8-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4362 kcal/mol

Physical Properties
Molecular Weight: 368.817 g/mol	logS: -3.79647	SlogP: 3.1193	Reactive groups: 0

Topological Properties
Globularity: 0.262949	Sterimol/B1: 3.14566	Sterimol/B2: 4.63418	Sterimol/B3: 5.34016
Sterimol/B4: 9.32665	Sterimol/L: 12.2029

Surface and Volume Properties
Accessible surface: 574.345	Positive charged surface: 346.047	Negative charged surface: 228.299	Volume: 331.875
Hydrophobic surface: 366.963	Hydrophilic surface: 207.382

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.