MMsINC Database Search


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MMsINC code: MMs00605703

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)C)c1c2cc(O)ccc2ccc1O

InChI:

InChI=1/C19H16ClNO3/c1-11(22)21-19(13-2-6-14(20)7-3-13)18-16-10-15(23)8-4-12(16)5-9-17(18)24/h2-10,19,23-24H,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9335 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -5.19454	SlogP: 4.2254	Reactive groups: 0

Topological Properties
Globularity: 0.360296	Sterimol/B1: 2.16341	Sterimol/B2: 2.68758	Sterimol/B3: 6.52655
Sterimol/B4: 10.2588	Sterimol/L: 12.9193

Surface and Volume Properties
Accessible surface: 562.796	Positive charged surface: 273.57	Negative charged surface: 279.639	Volume: 311
Hydrophobic surface: 452.956	Hydrophilic surface: 109.84

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