MMsINC Database Search


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MMsINC code: MMs02380376

Type: Ionized
Formula: C₁₅H₁₄NO₇-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1c2ncccc2ccc1

InChI:

InChI=1/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)/p-1/t10-,11+,12+,13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.576 kcal/mol

Physical Properties
Molecular Weight: 320.277 g/mol	logS: -1.84468	SlogP: -1.8289	Reactive groups: 0

Topological Properties
Globularity: 0.0719991	Sterimol/B1: 2.5873	Sterimol/B2: 2.78546	Sterimol/B3: 3.84699
Sterimol/B4: 7.45581	Sterimol/L: 13.4161

Surface and Volume Properties
Accessible surface: 497.781	Positive charged surface: 278.761	Negative charged surface: 214.361	Volume: 267.625
Hydrophobic surface: 299.984	Hydrophilic surface: 197.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs02380375
NCID-ZINC02586053