MMsINC Database Search


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MMsINC code: MMs01712194

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)COC(=O)C)c(cc1)C(OC)=O

InChI:

InChI=1/C18H16ClNO5/c1-11(21)25-10-12-3-5-13(6-4-12)17(22)20-16-9-14(19)7-8-15(16)18(23)24-2/h3-9H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8089 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.85998	SlogP: 3.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0340843	Sterimol/B1: 2.42794	Sterimol/B2: 4.56247	Sterimol/B3: 4.95902
Sterimol/B4: 7.25129	Sterimol/L: 18.1069

Surface and Volume Properties
Accessible surface: 623.3	Positive charged surface: 352.22	Negative charged surface: 271.081	Volume: 324.125
Hydrophobic surface: 513.529	Hydrophilic surface: 109.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.