MMsINC Database Search


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MMsINC code: MMs03214902

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(CC=C(C)C)c1ccc(cc1)CC1NC(=O)C(NC1=O)CO

InChI:

InChI=1/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.617 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.91876	SlogP: 0.54957	Reactive groups: 0

Topological Properties
Globularity: 0.0403432	Sterimol/B1: 3.16856	Sterimol/B2: 3.47411	Sterimol/B3: 4.03672
Sterimol/B4: 5.06438	Sterimol/L: 17.74

Surface and Volume Properties
Accessible surface: 575.835	Positive charged surface: 380.597	Negative charged surface: 195.238	Volume: 307.125
Hydrophobic surface: 396.669	Hydrophilic surface: 179.166

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.