MMsINC Database Search


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MMsINC code: MMs02257157

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(N(c2c(cccc2)C1=O)C(=O)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C18H15NO5/c1-11(20)19-15-10-6-5-9-14(15)18(22)24-16(19)12-7-3-4-8-13(12)17(21)23-2/h3-10,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.312 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.04927	SlogP: 2.7908	Reactive groups: 0

Topological Properties
Globularity: 0.234248	Sterimol/B1: 2.39928	Sterimol/B2: 3.2611	Sterimol/B3: 5.46723
Sterimol/B4: 7.97058	Sterimol/L: 14.6343

Surface and Volume Properties
Accessible surface: 528.824	Positive charged surface: 313.265	Negative charged surface: 215.559	Volume: 292.875
Hydrophobic surface: 423.95	Hydrophilic surface: 104.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.