MMsINC Database Search


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MMsINC code: MMs00323050

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16ClNO3/c20-15-8-5-13(6-9-15)18(22)12-24-19(23)10-7-14-11-21-17-4-2-1-3-16(14)17/h1-6,8-9,11,21H,7,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0984 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -4.83344	SlogP: 4.17997	Reactive groups: 1

Topological Properties
Globularity: 0.0410275	Sterimol/B1: 2.47753	Sterimol/B2: 2.90257	Sterimol/B3: 4.45672
Sterimol/B4: 6.74266	Sterimol/L: 20.5368

Surface and Volume Properties
Accessible surface: 610.402	Positive charged surface: 306.986	Negative charged surface: 298.696	Volume: 315.75
Hydrophobic surface: 487.023	Hydrophilic surface: 123.379

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