MMsINC Database Search


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MMsINC code: MMs02604624

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OC(C)C)=O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7225 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.30406	SlogP: 4.25374	Reactive groups: 0

Topological Properties
Globularity: 0.0284144	Sterimol/B1: 3.15648	Sterimol/B2: 3.75308	Sterimol/B3: 4.97995
Sterimol/B4: 5.52917	Sterimol/L: 17.3523

Surface and Volume Properties
Accessible surface: 578.907	Positive charged surface: 329.488	Negative charged surface: 249.419	Volume: 308.875
Hydrophobic surface: 453.996	Hydrophilic surface: 124.911

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.