MMsINC Database Search


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MMsINC code: MMs00258744

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NCCCO

InChI:

InChI=1/C15H18N2O5/c1-10(19)17-12(15(20)16-5-2-6-18)7-11-3-4-13-14(8-11)22-9-21-13/h3-4,7-8,18H,2,5-6,9H2,1H3,(H,16,20)(H,17,19)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1761 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.23664	SlogP: 0.3909	Reactive groups: 0

Topological Properties
Globularity: 0.149383	Sterimol/B1: 2.98744	Sterimol/B2: 3.6091	Sterimol/B3: 4.4981
Sterimol/B4: 8.45055	Sterimol/L: 14.2696

Surface and Volume Properties
Accessible surface: 550.094	Positive charged surface: 381.566	Negative charged surface: 168.527	Volume: 278.875
Hydrophobic surface: 369.406	Hydrophilic surface: 180.688

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.