MMsINC Database Search


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MMsINC code: MMs00434147

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O(CC)c1ccc(cc1)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C15H16N2O5/c1-3-22-11-6-4-10(5-7-11)8-12-14(19)17(15(20)16-12)9-13(18)21-2/h4-8H,3,9H2,1-2H3,(H,16,20)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4177 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -3.15952	SlogP: 1.151	Reactive groups: 1

Topological Properties
Globularity: 0.0412477	Sterimol/B1: 2.92349	Sterimol/B2: 3.33879	Sterimol/B3: 3.42103
Sterimol/B4: 7.55044	Sterimol/L: 14.9854

Surface and Volume Properties
Accessible surface: 552.62	Positive charged surface: 380.944	Negative charged surface: 171.676	Volume: 277.5
Hydrophobic surface: 383.754	Hydrophilic surface: 168.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.