MMsINC Database Search


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MMsINC code: MMs02904003

Type: Ionized
Formula: C₁₁H₁₃NO₅P-

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0804 kcal/mol

Physical Properties
Molecular Weight: 270.201 g/mol	logS: -1.2948	SlogP: -1.9552	Reactive groups: 0

Topological Properties
Globularity: 0.12029	Sterimol/B1: 3.09474	Sterimol/B2: 3.60083	Sterimol/B3: 4.01857
Sterimol/B4: 4.85119	Sterimol/L: 13.1881

Surface and Volume Properties
Accessible surface: 454.122	Positive charged surface: 230.416	Negative charged surface: 223.706	Volume: 231.125
Hydrophobic surface: 185.205	Hydrophilic surface: 268.917

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:

MMs02904002
PUBCHEM-ZINC02581414