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NCID-ZINC01585250

MMsINC code: MMs02241656

Type: Ionized
Formula: C₁₇H₁₈N₂O₆P-

SMILES:

P(O)(=O)(NC(Cc1ccccc1)C(=O)[O-])NC(OCc1ccccc1)=O

InChI:

InChI=1/C17H19N2O6P/c20-16(21)15(11-13-7-3-1-4-8-13)18-26(23,24)19-17(22)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,20,21)(H3,18,19,22,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-68.8955 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.313 g/mol	logS: -2.9238	SlogP: 0.16017	Reactive groups: 0

Topological Properties
Globularity: 0.0746208	Sterimol/B1: 2.48675	Sterimol/B2: 3.52971	Sterimol/B3: 4.09576
Sterimol/B4: 9.21552	Sterimol/L: 16.0635

Surface and Volume Properties
Accessible surface: 640.598	Positive charged surface: 333.107	Negative charged surface: 307.491	Volume: 331.25
Hydrophobic surface: 438.531	Hydrophilic surface: 202.067

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02241655
NCID-ZINC01585250