MMsINC Database Search


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MMsINC code: MMs00080718

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CC1C(=O)N(CC=C)C(=O)NC1=O

InChI:

InChI=1/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9391 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.60464	SlogP: 1.12687	Reactive groups: 0

Topological Properties
Globularity: 0.0456974	Sterimol/B1: 2.69581	Sterimol/B2: 2.8316	Sterimol/B3: 3.72978
Sterimol/B4: 7.29119	Sterimol/L: 16.5915

Surface and Volume Properties
Accessible surface: 556.268	Positive charged surface: 393.318	Negative charged surface: 162.95	Volume: 291.75
Hydrophobic surface: 368.327	Hydrophilic surface: 187.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.