MMsINC Database Search


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MMsINC code: MMs01467032

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(CCC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1cc(ccc1)C

InChI:

InChI=1/C20H19NO5/c1-14-5-4-6-15(13-14)25-11-9-18(22)26-12-10-21-19(23)16-7-2-3-8-17(16)20(21)24/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0023 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.54346	SlogP: 2.60332	Reactive groups: 1

Topological Properties
Globularity: 0.048565	Sterimol/B1: 3.5142	Sterimol/B2: 3.73463	Sterimol/B3: 4.28289
Sterimol/B4: 7.04262	Sterimol/L: 18.6258

Surface and Volume Properties
Accessible surface: 644.931	Positive charged surface: 389.852	Negative charged surface: 255.078	Volume: 332.25
Hydrophobic surface: 535.769	Hydrophilic surface: 109.162

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.