MMsINC Database Search


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MMsINC code: MMs01997617

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H15NO5/c1-23-17(21)13-8-4-5-9-14(13)19-16(20)15-10-11-6-2-3-7-12(11)18(22)24-15/h2-9,15H,10H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.059 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.32864	SlogP: 2.19337	Reactive groups: 0

Topological Properties
Globularity: 0.0796393	Sterimol/B1: 1.969	Sterimol/B2: 4.33784	Sterimol/B3: 4.36479
Sterimol/B4: 8.92352	Sterimol/L: 15.8616

Surface and Volume Properties
Accessible surface: 559.076	Positive charged surface: 340.256	Negative charged surface: 218.82	Volume: 295.375
Hydrophobic surface: 441.11	Hydrophilic surface: 117.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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.