MMsINC Database Search


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MMsINC code: MMs01954207

Type: Neutral
Formula: C₁₃H₁₈NO₄P

SMILES:

P(O)(=O)(CN(C)C)C1Cc2c(cccc2)C1C(O)=O

InChI:

InChI=1/C13H18NO4P/c1-14(2)8-19(17,18)11-7-9-5-3-4-6-10(9)12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5307 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -0.49867	SlogP: 0.49877	Reactive groups: 0

Topological Properties
Globularity: 0.0676691	Sterimol/B1: 2.80892	Sterimol/B2: 4.13109	Sterimol/B3: 4.17902
Sterimol/B4: 5.0751	Sterimol/L: 14.5833

Surface and Volume Properties
Accessible surface: 486.964	Positive charged surface: 348.264	Negative charged surface: 138.7	Volume: 258.75
Hydrophobic surface: 372.607	Hydrophilic surface: 114.357

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01954208
IBS-ZINC05501204