MMsINC Database Search


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MMsINC code: MMs00810909

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C16H14ClNO3/c17-13-5-1-11(2-6-13)9-15(19)18-14-7-3-12(4-8-14)10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2935 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.1815	SlogP: 3.14824	Reactive groups: 0

Topological Properties
Globularity: 0.0571902	Sterimol/B1: 3.41354	Sterimol/B2: 3.5872	Sterimol/B3: 3.70147
Sterimol/B4: 5.30059	Sterimol/L: 17.8581

Surface and Volume Properties
Accessible surface: 548.311	Positive charged surface: 298.814	Negative charged surface: 249.498	Volume: 278.5
Hydrophobic surface: 418.333	Hydrophilic surface: 129.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00810910
CHEMBRIDGE-ZINC04913274