MMsINC Database Search


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MMsINC code: MMs01229118

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccccc1C(OCC(=O)Nc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C17H14ClNO4/c1-11(20)12-6-8-13(9-7-12)19-16(21)10-23-17(22)14-4-2-3-5-15(14)18/h2-9H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7636 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.8096	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.012887	Sterimol/B1: 2.53874	Sterimol/B2: 3.28213	Sterimol/B3: 3.95016
Sterimol/B4: 5.0324	Sterimol/L: 19.3031

Surface and Volume Properties
Accessible surface: 574.61	Positive charged surface: 301.868	Negative charged surface: 272.742	Volume: 295.25
Hydrophobic surface: 456.133	Hydrophilic surface: 118.477

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.