MMsINC Database Search


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MMsINC code: MMs02604634

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

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

InChI:

InChI=1/C18H14ClNO4/c1-4-5-23-18(22)11-7-13-16(21)12-8-14(19)9(2)6-15(12)24-17(13)20-10(11)3/h4,6-8H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1027 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -5.14587	SlogP: 4.03134	Reactive groups: 0

Topological Properties
Globularity: 0.0138157	Sterimol/B1: 2.55276	Sterimol/B2: 2.90606	Sterimol/B3: 4.96034
Sterimol/B4: 5.80495	Sterimol/L: 17.7427

Surface and Volume Properties
Accessible surface: 577.064	Positive charged surface: 311.238	Negative charged surface: 265.826	Volume: 304
Hydrophobic surface: 425.387	Hydrophilic surface: 151.677

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.