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MMsINC code: MMs02957019

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1)C1NC(=O)NC(=C)C1C(OCCCCC)=O

InChI:

InChI=1/C17H21ClN2O3/c1-3-4-5-9-23-16(21)14-11(2)19-17(22)20-15(14)12-7-6-8-13(18)10-12/h6-8,10,14-15H,2-5,9H2,1H3,(H2,19,20,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1958 kcal/mol

Physical Properties
Molecular Weight: 336.819 g/mol	logS: -4.54121	SlogP: 3.6527	Reactive groups: 1

Topological Properties
Globularity: 0.0745216	Sterimol/B1: 3.987	Sterimol/B2: 4.23973	Sterimol/B3: 4.26498
Sterimol/B4: 4.7082	Sterimol/L: 18.3376

Surface and Volume Properties
Accessible surface: 602.28	Positive charged surface: 361.471	Negative charged surface: 240.809	Volume: 317
Hydrophobic surface: 443.308	Hydrophilic surface: 158.972

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