MMsINC Database Search


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MMsINC code: MMs01552761

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(ccc2)C)=O)c(O)cc1

InChI:

InChI=1/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(20)9-22-16(21)13-8-11(17)5-6-14(13)19/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5079 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.6093	SlogP: 3.14952	Reactive groups: 0

Topological Properties
Globularity: 0.0191263	Sterimol/B1: 2.29757	Sterimol/B2: 3.47556	Sterimol/B3: 3.76096
Sterimol/B4: 6.14443	Sterimol/L: 17.7665

Surface and Volume Properties
Accessible surface: 564.487	Positive charged surface: 302.257	Negative charged surface: 262.23	Volume: 285.375
Hydrophobic surface: 441.299	Hydrophilic surface: 123.188

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.