MMsINC Database Search


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MMsINC code: MMs03853976

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC(C)C)=O

InChI:

InChI=1/C17H22N2O5/c1-5-23-13-8-11(6-7-12(13)20)15-14(16(21)24-9(2)3)10(4)18-17(22)19-15/h6-9,14-15,20H,4-5H2,1-3H3,(H2,18,19,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8986 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.91756	SlogP: 2.3218	Reactive groups: 1

Topological Properties
Globularity: 0.0935375	Sterimol/B1: 2.5021	Sterimol/B2: 3.9788	Sterimol/B3: 4.36169
Sterimol/B4: 8.15505	Sterimol/L: 15.8332

Surface and Volume Properties
Accessible surface: 603.173	Positive charged surface: 405.019	Negative charged surface: 198.154	Volume: 315.5
Hydrophobic surface: 351.055	Hydrophilic surface: 252.118

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.