MMsINC Database Search


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MMsINC code: MMs00340699

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NC3CC3)=C2O)cc1OC

InChI:

InChI=1/C18H20N2O5/c1-4-7-20-12-9-14(25-3)13(24-2)8-11(12)16(21)15(18(20)23)17(22)19-10-5-6-10/h4,8-10,21H,1,5-7H2,2-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8372 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.11481	SlogP: 1.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0580585	Sterimol/B1: 2.35716	Sterimol/B2: 3.0669	Sterimol/B3: 3.99891
Sterimol/B4: 11.1901	Sterimol/L: 16.4599

Surface and Volume Properties
Accessible surface: 605.572	Positive charged surface: 420.277	Negative charged surface: 185.295	Volume: 323.625
Hydrophobic surface: 394.612	Hydrophilic surface: 210.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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.