MMsINC Database Search


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MMsINC code: MMs00502308

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1NC(=O)C1OC(=O)c2c(C1)cccc2

InChI:

InChI=1/C16H11Cl2NO3/c17-11-6-3-7-12(18)14(11)19-15(20)13-8-9-4-1-2-5-10(9)16(21)22-13/h1-7,13H,8H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.506 kcal/mol

Physical Properties
Molecular Weight: 336.174 g/mol	logS: -5.41549	SlogP: 3.71357	Reactive groups: 0

Topological Properties
Globularity: 0.0401328	Sterimol/B1: 3.01961	Sterimol/B2: 3.35429	Sterimol/B3: 3.65417
Sterimol/B4: 6.13643	Sterimol/L: 16.4196

Surface and Volume Properties
Accessible surface: 524.647	Positive charged surface: 220.419	Negative charged surface: 304.228	Volume: 281.75
Hydrophobic surface: 429.389	Hydrophilic surface: 95.258

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.