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PUBCHEM-ZINC03645688

MMsINC code: MMs03032705

Type: Neutral
Formula: C₁₇H₂₃N₃O₆

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C)C)C)C(O)=O

InChI:

InChI=1/C17H23N3O6/c1-9(18-11(3)21)15(23)19-10(2)16(24)20-14(17(25)26)8-12-4-6-13(22)7-5-12/h4-7,9-10,14,22H,8H2,1-3H3,(H,18,21)(H,19,23)(H,20,24)(H,25,26)/t9-,10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.386 g/mol	logS: -2.23329	SlogP: -0.46663	Reactive groups: 0

Topological Properties
Globularity: 0.0916121	Sterimol/B1: 2.08448	Sterimol/B2: 5.98337	Sterimol/B3: 6.04626
Sterimol/B4: 6.30166	Sterimol/L: 16.612

Surface and Volume Properties
Accessible surface: 643.787	Positive charged surface: 393.623	Negative charged surface: 250.164	Volume: 338.375
Hydrophobic surface: 363.193	Hydrophilic surface: 280.594

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03032706
PUBCHEM-ZINC03645688