MMsINC Database Search


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MMsINC code: MMs00627518

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)C)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H17NO5/c1-12(20)19-16-6-4-3-5-15(16)18(22)24-11-13-7-9-14(10-8-13)17(21)23-2/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9103 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.12569	SlogP: 3.055	Reactive groups: 0

Topological Properties
Globularity: 0.0353897	Sterimol/B1: 2.27249	Sterimol/B2: 3.56267	Sterimol/B3: 3.90335
Sterimol/B4: 7.85642	Sterimol/L: 19.023

Surface and Volume Properties
Accessible surface: 600.067	Positive charged surface: 380.503	Negative charged surface: 219.564	Volume: 307
Hydrophobic surface: 487.817	Hydrophilic surface: 112.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.