MMsINC Database Search


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MMsINC code: MMs01262782

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)C2Oc3c(OC2)cccc3)c(cc1)C#N

InChI:

InChI=1/C18H13ClN2O5/c19-12-6-5-11(8-20)13(7-12)21-17(22)10-25-18(23)16-9-24-14-3-1-2-4-15(14)26-16/h1-7,16H,9-10H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8539 kcal/mol

Physical Properties
Molecular Weight: 372.764 g/mol	logS: -5.1243	SlogP: 2.53338	Reactive groups: 0

Topological Properties
Globularity: 0.02663	Sterimol/B1: 3.23728	Sterimol/B2: 3.75903	Sterimol/B3: 4.67313
Sterimol/B4: 5.7188	Sterimol/L: 19.2005

Surface and Volume Properties
Accessible surface: 628.919	Positive charged surface: 323.094	Negative charged surface: 305.824	Volume: 317.875
Hydrophobic surface: 459.907	Hydrophilic surface: 169.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.