MMsINC Database Search


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MMsINC code: MMs01777281

Type: Ionized
Formula: C₁₁H₁₅NO₅P-

SMILES:

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

InChI:

InChI=1/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.8115 kcal/mol

Physical Properties
Molecular Weight: 272.217 g/mol	logS: -0.89981	SlogP: -1.82593	Reactive groups: 0

Topological Properties
Globularity: 0.0751392	Sterimol/B1: 3.24782	Sterimol/B2: 3.52133	Sterimol/B3: 3.76775
Sterimol/B4: 4.03871	Sterimol/L: 14.9103

Surface and Volume Properties
Accessible surface: 453.938	Positive charged surface: 238.794	Negative charged surface: 215.144	Volume: 234.375
Hydrophobic surface: 254.889	Hydrophilic surface: 199.049

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

MMs01777280
IBS-ZINC01821374