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NCID-ZINC04762997

MMsINC code: MMs02401554

Type: Ionized
Formula: C₂₁H₂₂N₃O₆-

SMILES:

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

InChI:

InChI=1/C21H23N3O6/c25-18(12-23-21(29)30-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)28)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6166 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.422 g/mol	logS: -4.03863	SlogP: -0.22723	Reactive groups: 0

Topological Properties
Globularity: 0.0508295	Sterimol/B1: 2.36225	Sterimol/B2: 4.03369	Sterimol/B3: 4.13605
Sterimol/B4: 8.48244	Sterimol/L: 21.2965

Surface and Volume Properties
Accessible surface: 727.002	Positive charged surface: 428.043	Negative charged surface: 298.959	Volume: 384.5
Hydrophobic surface: 487.816	Hydrophilic surface: 239.186

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

MMs02401553
NCID-ZINC04762997