MMsINC Database Search


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MMsINC code: MMs02604652

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCCCC)=O)cc1

InChI:

InChI=1/C18H16ClNO4/c1-3-4-7-23-18(22)12-9-14-16(21)13-8-11(19)5-6-15(13)24-17(14)20-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4888 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.53337	SlogP: 4.33702	Reactive groups: 0

Topological Properties
Globularity: 0.0123143	Sterimol/B1: 2.36967	Sterimol/B2: 2.63363	Sterimol/B3: 3.55348
Sterimol/B4: 8.10779	Sterimol/L: 18.5603

Surface and Volume Properties
Accessible surface: 602.214	Positive charged surface: 352.216	Negative charged surface: 249.998	Volume: 309.25
Hydrophobic surface: 487.64	Hydrophilic surface: 114.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.