MMsINC Database Search


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MMsINC code: MMs01552780

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(C(OCC(=O)NCc2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C16H14ClNO4/c17-12-6-7-14(19)13(8-12)16(21)22-10-15(20)18-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4731 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.07942	SlogP: 2.7852	Reactive groups: 0

Topological Properties
Globularity: 0.033174	Sterimol/B1: 3.60782	Sterimol/B2: 3.62533	Sterimol/B3: 3.68003
Sterimol/B4: 5.99567	Sterimol/L: 18.5255

Surface and Volume Properties
Accessible surface: 579.557	Positive charged surface: 307.418	Negative charged surface: 272.139	Volume: 285.875
Hydrophobic surface: 448.429	Hydrophilic surface: 131.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.