MMsINC Database Search


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MMsINC code: MMs02068541

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₄

SMILES:

Clc1ccccc1NC(=O)C(=O)NCC1OC2(OC1)CCCCC2

InChI:

InChI=1/C17H21ClN2O4/c18-13-6-2-3-7-14(13)20-16(22)15(21)19-10-12-11-23-17(24-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,19,21)(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7852 kcal/mol

Physical Properties
Molecular Weight: 352.818 g/mol	logS: -4.45505	SlogP: 2.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0645882	Sterimol/B1: 2.46211	Sterimol/B2: 3.302	Sterimol/B3: 5.19272
Sterimol/B4: 6.48374	Sterimol/L: 16.7459

Surface and Volume Properties
Accessible surface: 603.97	Positive charged surface: 378.136	Negative charged surface: 225.834	Volume: 319
Hydrophobic surface: 506.45	Hydrophilic surface: 97.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.