MMsINC Database Search


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MMsINC code: MMs01480579

Type: Neutral
Formula: C₁₉H₁₆ClNO₇

SMILES:

Clc1ccccc1C(OCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)=O

InChI:

InChI=1/C19H16ClNO7/c1-26-17(23)11-7-8-13(18(24)27-2)15(9-11)21-16(22)10-28-19(25)12-5-3-4-6-14(12)20/h3-9H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.227 kcal/mol

Physical Properties
Molecular Weight: 405.79 g/mol	logS: -5.26079	SlogP: 2.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0273244	Sterimol/B1: 1.97726	Sterimol/B2: 3.11039	Sterimol/B3: 3.29205
Sterimol/B4: 11.8576	Sterimol/L: 17.447

Surface and Volume Properties
Accessible surface: 670.494	Positive charged surface: 421.811	Negative charged surface: 248.684	Volume: 349.75
Hydrophobic surface: 536.901	Hydrophilic surface: 133.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.