MMsINC Database Search


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MMsINC code: MMs00489715

Type: Neutral
Formula: C₁₇H₂₅NO₅

SMILES:

O1C(CC)(C)C(O)(N(CCc2cc(OC)c(OC)cc2)C1=O)C

InChI:

InChI=1/C17H25NO5/c1-6-16(2)17(3,20)18(15(19)23-16)10-9-12-7-8-13(21-4)14(11-12)22-5/h7-8,11,20H,6,9-10H2,1-5H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6002 kcal/mol

Physical Properties
Molecular Weight: 323.389 g/mol	logS: -2.84973	SlogP: 2.57567	Reactive groups: 0

Topological Properties
Globularity: 0.063429	Sterimol/B1: 2.4782	Sterimol/B2: 4.65999	Sterimol/B3: 4.86452
Sterimol/B4: 5.07608	Sterimol/L: 17.1225

Surface and Volume Properties
Accessible surface: 579.379	Positive charged surface: 420.802	Negative charged surface: 158.577	Volume: 318
Hydrophobic surface: 437.278	Hydrophilic surface: 142.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.