MMsINC Database Search


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MMsINC code: MMs00434088

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C16H18N2O5/c1-10(2)23-12-6-4-11(5-7-12)8-13-15(20)18(16(21)17-13)9-14(19)22-3/h4-8,10H,9H2,1-3H3,(H,17,21)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2308 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.48673	SlogP: 1.5395	Reactive groups: 1

Topological Properties
Globularity: 0.0492671	Sterimol/B1: 2.51043	Sterimol/B2: 3.81984	Sterimol/B3: 3.83278
Sterimol/B4: 7.50122	Sterimol/L: 14.8724

Surface and Volume Properties
Accessible surface: 573.7	Positive charged surface: 389.815	Negative charged surface: 183.886	Volume: 294
Hydrophobic surface: 388.266	Hydrophilic surface: 185.434

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.