MMsINC Database Search


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MMsINC code: MMs03777712

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8689 kcal/mol

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

Topological Properties
Globularity: 0.129472	Sterimol/B1: 2.5232	Sterimol/B2: 3.23363	Sterimol/B3: 3.60097
Sterimol/B4: 8.49028	Sterimol/L: 11.3944

Surface and Volume Properties
Accessible surface: 437.531	Positive charged surface: 243.077	Negative charged surface: 194.455	Volume: 220.875
Hydrophobic surface: 178.354	Hydrophilic surface: 259.177

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.