MMsINC Database Search


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MMsINC code: MMs00774253

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)Cc2ccc(OC)cc2)c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8465 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.17041	SlogP: 3.22797	Reactive groups: 0

Topological Properties
Globularity: 0.0522006	Sterimol/B1: 3.66696	Sterimol/B2: 3.86601	Sterimol/B3: 5.19773
Sterimol/B4: 5.32244	Sterimol/L: 16.3015

Surface and Volume Properties
Accessible surface: 555.073	Positive charged surface: 323.131	Negative charged surface: 231.941	Volume: 283.125
Hydrophobic surface: 428.077	Hydrophilic surface: 126.996

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00774254
CHEMBRIDGE-ZINC04649184