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SIAL-ZINC05260452

MMsINC code: MMs03926911

Type: Ionized
Formula: C₁₁H₁₄N₂O₈P-3

SMILES:

P(OCC1OC(N2C=CC=C(C(=O)N)[CH-]2)C(O)C1O)(=O)([O-])[O-]

InChI:

InChI=1/C11H16N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H2,12,16)(H2,17,18,19)/q-1/p-2/t7-,8+,9-,11-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.213 g/mol	logS: -0.18056	SlogP: -4.38901	Reactive groups: 0

Topological Properties
Globularity: 0.0952844	Sterimol/B1: 2.56131	Sterimol/B2: 3.14348	Sterimol/B3: 3.9538
Sterimol/B4: 7.17802	Sterimol/L: 15.5117

Surface and Volume Properties
Accessible surface: 509.643	Positive charged surface: 233.406	Negative charged surface: 276.237	Volume: 260.125
Hydrophobic surface: 190.786	Hydrophilic surface: 318.857

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

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

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Parent related molecule:

MMs03926910
SIAL-ZINC05260452