MMsINC Database Search


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MMsINC code: MMs02284783

Type: Neutral
Formula: C₁₃H₁₄NO₅P

SMILES:

P(OC)(OC)(=O)\C(=C/c1c2c([nH]c1)cccc2)\C(O)=O

InChI:

InChI=1/C13H14NO5P/c1-18-20(17,19-2)12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-8,14H,1-2H3,(H,15,16)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5225 kcal/mol

Physical Properties
Molecular Weight: 295.231 g/mol	logS: -2.23639	SlogP: 2.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0827105	Sterimol/B1: 2.5495	Sterimol/B2: 4.47202	Sterimol/B3: 4.89925
Sterimol/B4: 5.00571	Sterimol/L: 14.4816

Surface and Volume Properties
Accessible surface: 512.453	Positive charged surface: 332.99	Negative charged surface: 174.239	Volume: 258
Hydrophobic surface: 364.212	Hydrophilic surface: 148.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02284784
NCID-ZINC01643270