MMsINC Database Search


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MMsINC code: MMs01671774

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(CC(OCN1C(=O)c2c(cccc2)C1=O)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19NO5/c1-13(2)14-7-9-15(10-8-14)25-11-18(22)26-12-21-19(23)16-5-3-4-6-17(16)20(21)24/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3102 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.39748	SlogP: 2.9857	Reactive groups: 1

Topological Properties
Globularity: 0.0546101	Sterimol/B1: 3.31213	Sterimol/B2: 4.46408	Sterimol/B3: 4.49505
Sterimol/B4: 5.57116	Sterimol/L: 18.9532

Surface and Volume Properties
Accessible surface: 628.643	Positive charged surface: 382.55	Negative charged surface: 246.093	Volume: 331
Hydrophobic surface: 467.372	Hydrophilic surface: 161.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.