MMsINC Database Search


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MMsINC code: MMs01778975

Type: Neutral
Formula: C₁₀H₁₄NO₅P

SMILES:

P(O)(O)(=O)Cc1ccccc1CC(N)C(O)=O

InChI:

InChI=1/C10H14NO5P/c11-9(10(12)13)5-7-3-1-2-4-8(7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3735 kcal/mol

Physical Properties
Molecular Weight: 259.198 g/mol	logS: -0.41115	SlogP: -0.48513	Reactive groups: 0

Topological Properties
Globularity: 0.114553	Sterimol/B1: 2.41646	Sterimol/B2: 2.65829	Sterimol/B3: 3.83194
Sterimol/B4: 7.96534	Sterimol/L: 11.5815

Surface and Volume Properties
Accessible surface: 443.904	Positive charged surface: 249.956	Negative charged surface: 193.949	Volume: 219.375
Hydrophobic surface: 181.692	Hydrophilic surface: 262.212

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

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Ions/Tautomers related molecules: no related molecules available.