MMsINC Database Search


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MMsINC code: MMs01552709

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(C(OC(C(=O)Nc2cc3OCCOc3cc2)C)=O)c(O)cc1

InChI:

InChI=1/C18H16ClNO6/c1-10(26-18(23)13-8-11(19)2-4-14(13)21)17(22)20-12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-10,21H,6-7H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.13 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.71219	SlogP: 3.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0496278	Sterimol/B1: 2.19081	Sterimol/B2: 2.38259	Sterimol/B3: 5.39142
Sterimol/B4: 8.05332	Sterimol/L: 18.69

Surface and Volume Properties
Accessible surface: 628.418	Positive charged surface: 369.644	Negative charged surface: 258.775	Volume: 324.75
Hydrophobic surface: 482.288	Hydrophilic surface: 146.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.