MMsINC Database Search


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MMsINC code: MMs02345773

Type: Neutral
Formula: C₈H₁₂NO₄P

SMILES:

P(O)(O)(=O)C(N)Cc1ccc(O)cc1

InChI:

InChI=1/C8H12NO4P/c9-8(14(11,12)13)5-6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H2,11,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9095 kcal/mol

Physical Properties
Molecular Weight: 217.161 g/mol	logS: 0.03947	SlogP: -0.67303	Reactive groups: 0

Topological Properties
Globularity: 0.155005	Sterimol/B1: 2.31578	Sterimol/B2: 3.49717	Sterimol/B3: 4.32185
Sterimol/B4: 4.33997	Sterimol/L: 11.5347

Surface and Volume Properties
Accessible surface: 384.978	Positive charged surface: 238.659	Negative charged surface: 146.319	Volume: 184.25
Hydrophobic surface: 171.641	Hydrophilic surface: 213.337

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.