MMsINC Database Search


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MMsINC code: MMs00346560

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(=Nc2c(cc(OC(=O)C(C)C)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H15NO4/c1-11(2)17(20)22-13-8-9-15-14(10-13)18(21)23-16(19-15)12-6-4-3-5-7-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2404 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.27222	SlogP: 3.4967	Reactive groups: 0

Topological Properties
Globularity: 0.0274115	Sterimol/B1: 2.23662	Sterimol/B2: 3.77334	Sterimol/B3: 4.26168
Sterimol/B4: 5.10618	Sterimol/L: 18.3663

Surface and Volume Properties
Accessible surface: 564.069	Positive charged surface: 322.73	Negative charged surface: 241.338	Volume: 290.375
Hydrophobic surface: 426.964	Hydrophilic surface: 137.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.