MMsINC Database Search


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MMsINC code: MMs03095735

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1ccc(cc1)\C=C\1/C(C(OC)=O)=C(N(CCOC)C/1=O)C

InChI:

InChI=1/C17H19NO5/c1-11-15(17(21)23-3)14(16(20)18(11)8-9-22-2)10-12-4-6-13(19)7-5-12/h4-7,10,19H,8-9H2,1-3H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0277 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.86645	SlogP: 1.7112	Reactive groups: 0

Topological Properties
Globularity: 0.152457	Sterimol/B1: 2.68329	Sterimol/B2: 4.93714	Sterimol/B3: 6.21669
Sterimol/B4: 7.00024	Sterimol/L: 13.5886

Surface and Volume Properties
Accessible surface: 574.26	Positive charged surface: 430.746	Negative charged surface: 143.515	Volume: 301.5
Hydrophobic surface: 475.766	Hydrophilic surface: 98.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.