MMsINC Database Search


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MMsINC code: MMs01341379

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(C(OCC(=O)NCc2ccc(cc2)C(OC)=O)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0083 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.46115	SlogP: 2.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0250157	Sterimol/B1: 3.07046	Sterimol/B2: 3.27623	Sterimol/B3: 4.31929
Sterimol/B4: 6.23844	Sterimol/L: 21.659

Surface and Volume Properties
Accessible surface: 652.912	Positive charged surface: 381.297	Negative charged surface: 271.614	Volume: 330
Hydrophobic surface: 481.497	Hydrophilic surface: 171.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.