MMsINC Database Search


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MMsINC code: MMs02865448

Type: Neutral
Formula: C₉H₁₂NO₄P

SMILES:

P(O)(O)(=O)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7062 kcal/mol

Physical Properties
Molecular Weight: 229.172 g/mol	logS: -1.96255	SlogP: 0.88837	Reactive groups: 0

Topological Properties
Globularity: 0.0431176	Sterimol/B1: 2.9382	Sterimol/B2: 3.31712	Sterimol/B3: 3.4054
Sterimol/B4: 4.21107	Sterimol/L: 14.5842

Surface and Volume Properties
Accessible surface: 435	Positive charged surface: 241.627	Negative charged surface: 193.372	Volume: 198.375
Hydrophobic surface: 223.49	Hydrophilic surface: 211.51

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.