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NCID-ZINC01575533

MMsINC code: MMs02234343

Type: Ionized
Formula: C₁₆H₂₁N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C16H22N2O5/c1-11(2)8-13(15(20)21)18-14(19)9-17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8995 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.59611	SlogP: 0.46	Reactive groups: 0

Topological Properties
Globularity: 0.0619145	Sterimol/B1: 2.64078	Sterimol/B2: 2.74399	Sterimol/B3: 4.86874
Sterimol/B4: 7.06791	Sterimol/L: 17.2541

Surface and Volume Properties
Accessible surface: 612.106	Positive charged surface: 372.642	Negative charged surface: 239.465	Volume: 308.75
Hydrophobic surface: 390.874	Hydrophilic surface: 221.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02234342
NCID-ZINC01575533