MMsINC Database Search


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MMsINC code: MMs00342550

Type: Neutral
Formula: C₁₉H₂₅NO₅

SMILES:

O(C(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C1CCCCC1

InChI:

InChI=1/C19H25NO5/c1-10-9-13-15(17(21)14(10)18(22)24-3)11(2)16(20-13)19(23)25-12-7-5-4-6-8-12/h10,12,14,20H,4-9H2,1-3H3/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8355 kcal/mol

Physical Properties
Molecular Weight: 347.411 g/mol	logS: -3.5177	SlogP: 2.97669	Reactive groups: 0

Topological Properties
Globularity: 0.0410971	Sterimol/B1: 2.0304	Sterimol/B2: 2.57141	Sterimol/B3: 4.08251
Sterimol/B4: 6.98192	Sterimol/L: 19.1716

Surface and Volume Properties
Accessible surface: 610.331	Positive charged surface: 461.665	Negative charged surface: 148.666	Volume: 333.625
Hydrophobic surface: 485.131	Hydrophilic surface: 125.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.