MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00283569

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

ClCCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCC

InChI:

InChI=1/C16H19ClN2O3/c1-2-3-10-19-12-7-5-4-6-11(12)14(20)13(16(19)22)15(21)18-9-8-17/h4-7,20H,2-3,8-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6541 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -3.77492	SlogP: 2.4574	Reactive groups: 1

Topological Properties
Globularity: 0.0599403	Sterimol/B1: 2.12619	Sterimol/B2: 2.75942	Sterimol/B3: 4.00375
Sterimol/B4: 9.10564	Sterimol/L: 16.8972

Surface and Volume Properties
Accessible surface: 572.616	Positive charged surface: 340.079	Negative charged surface: 232.536	Volume: 299.375
Hydrophobic surface: 375.721	Hydrophilic surface: 196.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.