MMsINC Database Search


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MMsINC code: MMs00584826

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C18H19NO5/c1-23-16-6-4-3-5-14(16)17(21)19-15(18(22)24-2)11-12-7-9-13(20)10-8-12/h3-10,15,20H,11H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5284 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.45698	SlogP: 1.91487	Reactive groups: 0

Topological Properties
Globularity: 0.19918	Sterimol/B1: 2.44055	Sterimol/B2: 6.44776	Sterimol/B3: 6.82382
Sterimol/B4: 7.03939	Sterimol/L: 12.5266

Surface and Volume Properties
Accessible surface: 596.508	Positive charged surface: 407.251	Negative charged surface: 189.256	Volume: 311.125
Hydrophobic surface: 486.143	Hydrophilic surface: 110.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.