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NCID-ZINC01576178

MMsINC code: MMs02234793

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C16H20N2O6/c19-9-12(15(21)22)17-14(20)13-7-4-8-18(13)16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2,(H,17,20)(H,21,22)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4991 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.02009	SlogP: 0.6157	Reactive groups: 0

Topological Properties
Globularity: 0.0802842	Sterimol/B1: 3.46148	Sterimol/B2: 3.57563	Sterimol/B3: 4.06773
Sterimol/B4: 6.23869	Sterimol/L: 17.5818

Surface and Volume Properties
Accessible surface: 606.552	Positive charged surface: 408.852	Negative charged surface: 197.7	Volume: 306.875
Hydrophobic surface: 418.018	Hydrophilic surface: 188.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02234794
NCID-ZINC01576178