MMsINC Database Search


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MMsINC code: MMs01330062

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(C(OCC(=O)c2cc3OCCOc3cc2)=O)c(OC)cc1N

InChI:

InChI=1/C18H16ClNO6/c1-23-16-8-13(20)12(19)7-11(16)18(22)26-9-14(21)10-2-3-15-17(6-10)25-5-4-24-15/h2-3,6-8H,4-5,9,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.831 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.62101	SlogP: 2.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0065412	Sterimol/B1: 2.55219	Sterimol/B2: 2.87268	Sterimol/B3: 2.96958
Sterimol/B4: 8.64042	Sterimol/L: 19.4848

Surface and Volume Properties
Accessible surface: 616.904	Positive charged surface: 399.855	Negative charged surface: 217.049	Volume: 325.5
Hydrophobic surface: 473.111	Hydrophilic surface: 143.793

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