MMsINC Database Search


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MMsINC code: MMs02284798

Type: Ionized
Formula: C₁₄H₁₇NO₄P-

SMILES:

P(OCC)(=O)(C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C14H18NO4P/c1-3-19-20(2,18)13(14(16)17)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,3,8H2,1-2H3,(H,16,17)/p-1/t13-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.68689 kcal/mol

Physical Properties
Molecular Weight: 294.267 g/mol	logS: -2.05959	SlogP: 0.70307	Reactive groups: 0

Topological Properties
Globularity: 0.0648057	Sterimol/B1: 2.40969	Sterimol/B2: 3.22858	Sterimol/B3: 4.90848
Sterimol/B4: 5.73322	Sterimol/L: 15.6416

Surface and Volume Properties
Accessible surface: 514.853	Positive charged surface: 292.059	Negative charged surface: 219.028	Volume: 271.875
Hydrophobic surface: 340.499	Hydrophilic surface: 174.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02284797
NCID-ZINC01643291