MMsINC Database Search


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MMsINC code: MMs00304441

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C17H22N2O5/c1-4-8-24-16(21)14-10(3)18-17(22)19-15(14)11-6-7-12(20)13(9-11)23-5-2/h6-7,9,15,20H,4-5,8H2,1-3H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0284 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.06218	SlogP: 2.4675	Reactive groups: 0

Topological Properties
Globularity: 0.239546	Sterimol/B1: 2.14256	Sterimol/B2: 4.28961	Sterimol/B3: 4.7974
Sterimol/B4: 10.8217	Sterimol/L: 14.0259

Surface and Volume Properties
Accessible surface: 591.305	Positive charged surface: 392.818	Negative charged surface: 198.486	Volume: 316.375
Hydrophobic surface: 369.436	Hydrophilic surface: 221.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.