MMsINC Database Search


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MMsINC code: MMs00049685

Type: Neutral
Formula: C₈H₁₂NO₃P

SMILES:

P(O)(O)(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.213 kcal/mol

Physical Properties
Molecular Weight: 201.162 g/mol	logS: -0.32248	SlogP: -0.37863	Reactive groups: 0

Topological Properties
Globularity: 0.191373	Sterimol/B1: 3.23727	Sterimol/B2: 3.39544	Sterimol/B3: 3.8665
Sterimol/B4: 3.98987	Sterimol/L: 10.8025

Surface and Volume Properties
Accessible surface: 373.903	Positive charged surface: 225.205	Negative charged surface: 148.698	Volume: 177.75
Hydrophobic surface: 209.352	Hydrophilic surface: 164.551

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.