MMsINC Database Search


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MMsINC code: MMs01488417

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2OC)C(OC)=O)ccc1OC

InChI:

InChI=1/C18H18ClNO6/c1-23-14-7-5-12(9-13(14)19)20-17(21)10-26-15-6-4-11(18(22)25-3)8-16(15)24-2/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.087 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.64847	SlogP: 3.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0136025	Sterimol/B1: 2.53309	Sterimol/B2: 3.97811	Sterimol/B3: 4.87147
Sterimol/B4: 5.86752	Sterimol/L: 20.9693

Surface and Volume Properties
Accessible surface: 656.743	Positive charged surface: 444.577	Negative charged surface: 212.167	Volume: 337.5
Hydrophobic surface: 547.438	Hydrophilic surface: 109.305

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.