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MMsINC code: MMs01954210

Type: Ionized
Formula: C₁₃H₁₆NO₄P-2

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)/p-2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6977 kcal/mol

Physical Properties
Molecular Weight: 281.248 g/mol	logS: -0.83064	SlogP: -1.46793	Reactive groups: 0

Topological Properties
Globularity: 0.127704	Sterimol/B1: 2.39173	Sterimol/B2: 3.30026	Sterimol/B3: 5.00812
Sterimol/B4: 6.28552	Sterimol/L: 14.0336

Surface and Volume Properties
Accessible surface: 488.33	Positive charged surface: 298.536	Negative charged surface: 189.794	Volume: 255.5
Hydrophobic surface: 354.351	Hydrophilic surface: 133.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01954209
IBS-ZINC05501209