MMsINC Database Search


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MMsINC code: MMs00797384

Type: Neutral
Formula: C₁₉H₂₅NO₅

SMILES:

O(C(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C1CCCC1C

InChI:

InChI=1/C19H25NO5/c1-9-6-5-7-13(9)25-19(23)16-11(3)15-12(20-16)8-10(2)14(17(15)21)18(22)24-4/h9-10,13-14,20H,5-8H2,1-4H3/t9-,10-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9781 kcal/mol

Physical Properties
Molecular Weight: 347.411 g/mol	logS: -3.20425	SlogP: 2.83259	Reactive groups: 0

Topological Properties
Globularity: 0.0549201	Sterimol/B1: 1.969	Sterimol/B2: 3.2519	Sterimol/B3: 4.09687
Sterimol/B4: 7.1379	Sterimol/L: 18.3314

Surface and Volume Properties
Accessible surface: 605.119	Positive charged surface: 452.279	Negative charged surface: 152.839	Volume: 333.125
Hydrophobic surface: 473.795	Hydrophilic surface: 131.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.