MMsINC Database Search


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MMsINC code: MMs00563300

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc(-n2c3c(cc(O)cc3)c(C(OCCOC)=O)c2C)ccc1

InChI:

InChI=1/C19H18ClNO4/c1-12-18(19(23)25-9-8-24-2)16-11-15(22)6-7-17(16)21(12)14-5-3-4-13(20)10-14/h3-7,10-11,22H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7336 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -4.60275	SlogP: 4.10112	Reactive groups: 0

Topological Properties
Globularity: 0.0954514	Sterimol/B1: 2.98431	Sterimol/B2: 3.23925	Sterimol/B3: 5.01137
Sterimol/B4: 8.97462	Sterimol/L: 16.9265

Surface and Volume Properties
Accessible surface: 628.974	Positive charged surface: 369.679	Negative charged surface: 253.758	Volume: 332.125
Hydrophobic surface: 535.653	Hydrophilic surface: 93.321

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.