MMsINC Database Search


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MMsINC code: MMs01552718

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(C(OC(C(=O)Nc2ccccc2)C)=O)c(O)cc1

InChI:

InChI=1/C16H14ClNO4/c1-10(15(20)18-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)19/h2-10,19H,1H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2918 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.46259	SlogP: 3.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0512138	Sterimol/B1: 2.1419	Sterimol/B2: 2.32396	Sterimol/B3: 4.85768
Sterimol/B4: 7.73935	Sterimol/L: 16.5103

Surface and Volume Properties
Accessible surface: 565.893	Positive charged surface: 288.298	Negative charged surface: 277.595	Volume: 284.875
Hydrophobic surface: 440.284	Hydrophilic surface: 125.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.