MMsINC Database Search


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MMsINC code: MMs02454238

Type: Neutral
Formula: C₈H₁₅ClN₂O₅

SMILES:

ClCCNC(=O)NC1OCC(O)C(O)C1O

InChI:

InChI=1/C8H15ClN2O5/c9-1-2-10-8(15)11-7-6(14)5(13)4(12)3-16-7/h4-7,12-14H,1-3H2,(H2,10,11,15)/t4-,5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4163 kcal/mol

Physical Properties
Molecular Weight: 254.67 g/mol	logS: 0.0658	SlogP: -2.0366	Reactive groups: 1

Topological Properties
Globularity: 0.0749486	Sterimol/B1: 2.2105	Sterimol/B2: 3.19359	Sterimol/B3: 3.57502
Sterimol/B4: 5.11801	Sterimol/L: 15.1093

Surface and Volume Properties
Accessible surface: 459.704	Positive charged surface: 312.331	Negative charged surface: 147.373	Volume: 211.375
Hydrophobic surface: 190.623	Hydrophilic surface: 269.081

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.