MMsINC Database Search


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MMsINC code: MMs03497511

Type: Neutral
Formula: C₁₀H₁₄NO₂P

SMILES:

[PH](O)(=O)C(NCC=C)c1ccccc1

InChI:

InChI=1/C10H14NO2P/c1-2-8-11-10(14(12)13)9-6-4-3-5-7-9/h2-7,10-11,14H,1,8H2,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.839 kcal/mol

Physical Properties
Molecular Weight: 211.201 g/mol	logS: -1.53477	SlogP: 0.9531	Reactive groups: 0

Topological Properties
Globularity: 0.171056	Sterimol/B1: 2.097	Sterimol/B2: 3.25558	Sterimol/B3: 4.06594
Sterimol/B4: 7.43957	Sterimol/L: 12.2659

Surface and Volume Properties
Accessible surface: 435.066	Positive charged surface: 233.081	Negative charged surface: 201.985	Volume: 203.375
Hydrophobic surface: 287.021	Hydrophilic surface: 148.045

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.