MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02904002

Type: Neutral
Formula: C₁₁H₁₄NO₅P

SMILES:

P(O)(O)(=O)c1ccc(cc1)C(N)(C(O)=O)C1CC1

InChI:

InChI=1/C11H14NO5P/c12-11(10(13)14,7-1-2-7)8-3-5-9(6-4-8)18(15,16)17/h3-7H,1-2,12H2,(H,13,14)(H2,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7616 kcal/mol

Physical Properties
Molecular Weight: 271.209 g/mol	logS: -1.03435	SlogP: -0.6205	Reactive groups: 0

Topological Properties
Globularity: 0.112802	Sterimol/B1: 2.46059	Sterimol/B2: 3.13333	Sterimol/B3: 4.07384
Sterimol/B4: 5.7427	Sterimol/L: 12.8634

Surface and Volume Properties
Accessible surface: 459.502	Positive charged surface: 256.461	Negative charged surface: 203.041	Volume: 232.375
Hydrophobic surface: 177.299	Hydrophilic surface: 282.203

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02904003
PUBCHEM-ZINC02581414