MMsINC Database Search


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MMsINC code: MMs00267320

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

o1c2c(cc(OCC#N)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C15H15NO5/c1-10-14(15(17)20-8-7-18-2)12-9-11(19-6-5-16)3-4-13(12)21-10/h3-4,9H,6-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1593 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -4.09572	SlogP: 2.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0770993	Sterimol/B1: 2.52712	Sterimol/B2: 3.77835	Sterimol/B3: 4.05256
Sterimol/B4: 9.40844	Sterimol/L: 15.9751

Surface and Volume Properties
Accessible surface: 564.264	Positive charged surface: 368.214	Negative charged surface: 190.514	Volume: 271.625
Hydrophobic surface: 411.72	Hydrophilic surface: 152.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.