MMsINC Database Search


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MMsINC code: MMs01297339

Type: Neutral
Formula: C₈H₁₃N₂O₂P

SMILES:

P(Oc1cccc(C)c1C)(=O)(N)N

InChI:

InChI=1/C8H13N2O2P/c1-6-4-3-5-8(7(6)2)12-13(9,10)11/h3-5H,1-2H3,(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.3422 kcal/mol

Physical Properties
Molecular Weight: 200.178 g/mol	logS: -1.86513	SlogP: 0.63754	Reactive groups: 0

Topological Properties
Globularity: 0.120755	Sterimol/B1: 2.9024	Sterimol/B2: 3.31176	Sterimol/B3: 3.37391
Sterimol/B4: 5.85686	Sterimol/L: 11.2162

Surface and Volume Properties
Accessible surface: 387.439	Positive charged surface: 233.019	Negative charged surface: 154.419	Volume: 183.875
Hydrophobic surface: 235.049	Hydrophilic surface: 152.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.