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NCID-ZINC04974461

MMsINC code: MMs02422478

Type: Ionized
Formula: C₂₅H₂₂NO₇-

SMILES:

O(C(OCc1ccccc1)=O)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C25H23NO7/c27-23(28)22(26-24(29)31-16-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)33-25(30)32-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,26,29)(H,27,28)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 448.451 g/mol	logS: -5.88437	SlogP: 3.52237	Reactive groups: 0

Topological Properties
Globularity: 0.0623859	Sterimol/B1: 2.47057	Sterimol/B2: 3.35178	Sterimol/B3: 4.33483
Sterimol/B4: 11.4299	Sterimol/L: 19.3873

Surface and Volume Properties
Accessible surface: 752.726	Positive charged surface: 419.561	Negative charged surface: 333.165	Volume: 419.375
Hydrophobic surface: 583.604	Hydrophilic surface: 169.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02422477
NCID-ZINC04974461