MMsINC Database Search


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MMsINC code: MMs03216300

Type: Neutral
Formula: C₉H₁₂NO₄P

SMILES:

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

InChI:

InChI=1/C9H12NO4P/c1-7(11)10-9-4-2-8(3-5-9)6-15(12,13)14/h2-5H,6H2,1H3,(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)=2.48474 kcal/mol

Physical Properties
Molecular Weight: 229.172 g/mol	logS: -0.89837	SlogP: 0.5189	Reactive groups: 0

Topological Properties
Globularity: 0.0536023	Sterimol/B1: 3.06045	Sterimol/B2: 3.20263	Sterimol/B3: 3.24925
Sterimol/B4: 4.25135	Sterimol/L: 14.2797

Surface and Volume Properties
Accessible surface: 425.581	Positive charged surface: 241.279	Negative charged surface: 184.303	Volume: 197.625
Hydrophobic surface: 242.812	Hydrophilic surface: 182.769

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.