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CHEMSTAR-ZINC03144297

MMsINC code: MMs01083984

Type: Ionized
Formula: C₃₀H₂₄N₄O₆-2

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C(=O)NC(Cc1c2
c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-7-3-1-5-21(19)23)17-9-11-18(12-10-17)28(36)34-26(30(39)40)14-20-16-32-24-8-4-2-6-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/p-2/t25-,26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.759 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 536.544 g/mol	logS: -6.42826	SlogP: 0.83114	Reactive groups: 0

Topological Properties
Globularity: 0.105338	Sterimol/B1: 2.19032	Sterimol/B2: 3.8727	Sterimol/B3: 6.87427
Sterimol/B4: 8.76208	Sterimol/L: 17.249

Surface and Volume Properties
Accessible surface: 793.443	Positive charged surface: 424.842	Negative charged surface: 362.201	Volume: 493.125
Hydrophobic surface: 486.149	Hydrophilic surface: 307.294

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01083983
CHEMSTAR-ZINC03144297