MMsINC Database Search


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MMsINC code: MMs01462797

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

o1c(ccc1COC(=O)c1ccc(cc1)C#N)C(OC)=O

InChI:

InChI=1/C15H11NO5/c1-19-15(18)13-7-6-12(21-13)9-20-14(17)11-4-2-10(8-16)3-5-11/h2-7H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4949 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.17166	SlogP: 2.56128	Reactive groups: 0

Topological Properties
Globularity: 0.0649934	Sterimol/B1: 2.44322	Sterimol/B2: 2.68789	Sterimol/B3: 4.93507
Sterimol/B4: 6.39431	Sterimol/L: 17.566

Surface and Volume Properties
Accessible surface: 540.134	Positive charged surface: 314.204	Negative charged surface: 225.93	Volume: 255.875
Hydrophobic surface: 359.001	Hydrophilic surface: 181.133

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.