MMsINC Database Search


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MMsINC code: MMs01733323

Type: Neutral
Formula: C₁₈H₁₂ClNO₃

SMILES:

Clc1nc2c(cccc2)c(c1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H12ClNO3/c19-17-10-14(13-8-4-5-9-15(13)20-17)18(22)23-11-16(21)12-6-2-1-3-7-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6596 kcal/mol

Physical Properties
Molecular Weight: 325.751 g/mol	logS: -5.49995	SlogP: 3.9279	Reactive groups: 0

Topological Properties
Globularity: 0.00272803	Sterimol/B1: 2.26995	Sterimol/B2: 2.47549	Sterimol/B3: 4.03024
Sterimol/B4: 7.10687	Sterimol/L: 17.3919

Surface and Volume Properties
Accessible surface: 558.031	Positive charged surface: 253.983	Negative charged surface: 298.756	Volume: 290
Hydrophobic surface: 466.232	Hydrophilic surface: 91.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.