MMsINC Database Search


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MMsINC code: MMs01553228

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1ccc(OCCOC(=O)c2n[nH]c3c2cccc3)cc1

InChI:

InChI=1/C16H13ClN2O3/c17-11-5-7-12(8-6-11)21-9-10-22-16(20)15-13-3-1-2-4-14(13)18-19-15/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5055 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -4.78126	SlogP: 3.4521	Reactive groups: 0

Topological Properties
Globularity: 0.0317263	Sterimol/B1: 2.88851	Sterimol/B2: 3.58079	Sterimol/B3: 3.60407
Sterimol/B4: 4.82801	Sterimol/L: 19.1711

Surface and Volume Properties
Accessible surface: 563.906	Positive charged surface: 291.837	Negative charged surface: 266.226	Volume: 281.5
Hydrophobic surface: 459.774	Hydrophilic surface: 104.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.