MMsINC Database Search


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MMsINC code: MMs01548676

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COc1cc2OC(=O)C=Cc2cc1)C

InChI:

InChI=1/C19H16ClNO4/c1-12(14-3-2-4-15(20)9-14)21-18(22)11-24-16-7-5-13-6-8-19(23)25-17(13)10-16/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5121 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -5.82335	SlogP: 3.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0312267	Sterimol/B1: 2.15219	Sterimol/B2: 2.26047	Sterimol/B3: 5.06379
Sterimol/B4: 7.3188	Sterimol/L: 19.0202

Surface and Volume Properties
Accessible surface: 617.822	Positive charged surface: 306.909	Negative charged surface: 310.914	Volume: 323.875
Hydrophobic surface: 485.476	Hydrophilic surface: 132.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.