MMsINC Database Search


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MMsINC code: MMs00507919

Type: Ionized
Formula: C₂₁H₁₂NO₆-

SMILES:

O(c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(=O)N(c1ccccc1O)C2=O

InChI:

InChI=1/C21H13NO6/c23-18-4-2-1-3-17(18)22-19(24)15-10-9-14(11-16(15)20(22)25)28-13-7-5-12(6-8-13)21(26)27/h1-11,23H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7643 kcal/mol

Physical Properties
Molecular Weight: 374.328 g/mol	logS: -5.4092	SlogP: 2.3486	Reactive groups: 0

Topological Properties
Globularity: 0.058558	Sterimol/B1: 3.40241	Sterimol/B2: 4.39231	Sterimol/B3: 4.81783
Sterimol/B4: 5.34069	Sterimol/L: 18.7236

Surface and Volume Properties
Accessible surface: 589.15	Positive charged surface: 281.052	Negative charged surface: 308.097	Volume: 326.125
Hydrophobic surface: 407.956	Hydrophilic surface: 181.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00507918
CHEMBLOCK-ZINC00716775