MMsINC Database Search


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MMsINC code: MMs03542706

Type: Ionized
Formula: C₁₀H₁₂O₅P-

SMILES:

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

InChI:

InChI=1/C10H13O5P/c11-10(12)9(7-16(13,14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)(H2,13,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.1043 kcal/mol

Physical Properties
Molecular Weight: 243.175 g/mol	logS: -0.76316	SlogP: -1.29733	Reactive groups: 0

Topological Properties
Globularity: 0.110935	Sterimol/B1: 3.41445	Sterimol/B2: 3.47731	Sterimol/B3: 3.83322
Sterimol/B4: 5.23434	Sterimol/L: 13.2359

Surface and Volume Properties
Accessible surface: 426.31	Positive charged surface: 204.936	Negative charged surface: 221.374	Volume: 208.75
Hydrophobic surface: 230.016	Hydrophilic surface: 196.294

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03542705
PUBCHEM-ZINC06096600