MMsINC Database Search


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MMsINC code: MMs02432931

Type: Neutral
Formula: C₁₃H₁₂NO₅P

SMILES:

P(Oc1ccccc1)(O)(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H12NO5P/c15-13(16)10-6-8-11(9-7-10)14-20(17,18)19-12-4-2-1-3-5-12/h1-9H,(H,15,16)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.551 kcal/mol

Physical Properties
Molecular Weight: 293.215 g/mol	logS: -2.45883	SlogP: 1.9059	Reactive groups: 0

Topological Properties
Globularity: 0.126498	Sterimol/B1: 2.7092	Sterimol/B2: 3.3369	Sterimol/B3: 4.43801
Sterimol/B4: 6.99709	Sterimol/L: 14.4844

Surface and Volume Properties
Accessible surface: 479.133	Positive charged surface: 244.396	Negative charged surface: 234.736	Volume: 250.875
Hydrophobic surface: 284.76	Hydrophilic surface: 194.373

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02432932
NCID-ZINC05048955