MMsINC Database Search


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MMsINC code: MMs00092058

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccccc1NC(=O)C1OC(=O)c2c(C1)cccc2

InChI:

InChI=1/C16H12ClNO3/c17-12-7-3-4-8-13(12)18-15(19)14-9-10-5-1-2-6-11(10)16(20)21-14/h1-8,14H,9H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6922 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -4.6812	SlogP: 3.06017	Reactive groups: 0

Topological Properties
Globularity: 0.0139846	Sterimol/B1: 2.67329	Sterimol/B2: 3.03822	Sterimol/B3: 3.42769
Sterimol/B4: 6.33709	Sterimol/L: 16.4236

Surface and Volume Properties
Accessible surface: 509.602	Positive charged surface: 240.939	Negative charged surface: 268.663	Volume: 263.875
Hydrophobic surface: 417.313	Hydrophilic surface: 92.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.