MMsINC Database Search


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MMsINC code: MMs00139722

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)C)=O

InChI:

InChI=1/C19H14ClNO3/c1-12(22)11-24-19(23)16-10-18(13-6-8-14(20)9-7-13)21-17-5-3-2-4-15(16)17/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3148 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -5.82333	SlogP: 4.301	Reactive groups: 1

Topological Properties
Globularity: 0.0072591	Sterimol/B1: 2.31958	Sterimol/B2: 2.52333	Sterimol/B3: 5.03654
Sterimol/B4: 9.11551	Sterimol/L: 15.22

Surface and Volume Properties
Accessible surface: 576.863	Positive charged surface: 278.756	Negative charged surface: 288.22	Volume: 310.5
Hydrophobic surface: 489.908	Hydrophilic surface: 86.955

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.