MMsINC Database Search


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MMsINC code: MMs00283568

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

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

InChI:

InChI=1/C15H17ClN2O3/c1-2-9-18-11-6-4-3-5-10(11)13(19)12(15(18)21)14(20)17-8-7-16/h3-6,19H,2,7-9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7312 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -3.2597	SlogP: 2.0673	Reactive groups: 1

Topological Properties
Globularity: 0.0563114	Sterimol/B1: 2.33793	Sterimol/B2: 3.39786	Sterimol/B3: 3.47836
Sterimol/B4: 9.01424	Sterimol/L: 15.6934

Surface and Volume Properties
Accessible surface: 538.702	Positive charged surface: 310.13	Negative charged surface: 228.573	Volume: 281.5
Hydrophobic surface: 342.433	Hydrophilic surface: 196.269

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

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Ions/Tautomers related molecules: no related molecules available.