MMsINC Database Search


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MMsINC code: MMs02690329

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)C)c1ccc(OC(=O)C)cc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17NO5/c1-11-4-6-14(7-5-11)19-18(22)16-10-15(23-12(2)20)8-9-17(16)24-13(3)21/h4-10H,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6135 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.53583	SlogP: 3.09792	Reactive groups: 0

Topological Properties
Globularity: 0.040486	Sterimol/B1: 3.00451	Sterimol/B2: 3.60999	Sterimol/B3: 4.27696
Sterimol/B4: 8.45313	Sterimol/L: 15.9093

Surface and Volume Properties
Accessible surface: 590.087	Positive charged surface: 339.743	Negative charged surface: 250.344	Volume: 305.625
Hydrophobic surface: 489.867	Hydrophilic surface: 100.22

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.