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MMsINC code: MMs02284926

Type: Ionized
Formula: C₈H₁₁NO₂P-

SMILES:

P(=O)([O-])(C(N)c1ccccc1)C

InChI:

InChI=1/C8H12NO2P/c1-12(10,11)8(9)7-5-3-2-4-6-7/h2-6,8H,9H2,1H3,(H,10,11)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1827 kcal/mol

Physical Properties
Molecular Weight: 184.155 g/mol	logS: -0.42315	SlogP: -0.0626	Reactive groups: 0

Topological Properties
Globularity: 0.124872	Sterimol/B1: 3.43455	Sterimol/B2: 3.72497	Sterimol/B3: 3.89167
Sterimol/B4: 4.10071	Sterimol/L: 11.7675

Surface and Volume Properties
Accessible surface: 368.588	Positive charged surface: 194.369	Negative charged surface: 174.219	Volume: 172.375
Hydrophobic surface: 234.602	Hydrophilic surface: 133.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02284925
NCID-ZINC01643463