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CHEMBLOCK-ZINC06645916

MMsINC code: MMs00581225

Type: Ionized
Formula: C₁₈H₁₇O₆P-2

SMILES:

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

InChI:

InChI=1/C18H19O6P/c19-17(20)15(11-13-7-3-1-4-8-13)25(23,24)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.04365 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.302 g/mol	logS: -3.18296	SlogP: -1.09106	Reactive groups: 0

Topological Properties
Globularity: 0.095749	Sterimol/B1: 3.74491	Sterimol/B2: 3.94314	Sterimol/B3: 4.54292
Sterimol/B4: 5.60963	Sterimol/L: 16.4287

Surface and Volume Properties
Accessible surface: 564.137	Positive charged surface: 269.612	Negative charged surface: 294.525	Volume: 319.75
Hydrophobic surface: 402.714	Hydrophilic surface: 161.423

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00581224
CHEMBLOCK-ZINC06645916