MMsINC Database Search


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MMsINC code: MMs02905345

Type: Neutral
Formula: C₁₁H₂₀N₂O₄P+

SMILES:

P(Oc1ccc(N)cc1)(OCC[N+](C)(C)C)(O)=O

InChI:

InChI=1/C11H19N2O4P/c1-13(2,3)8-9-16-18(14,15)17-11-6-4-10(12)5-7-11/h4-7H,8-9,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.864 kcal/mol

Physical Properties
Molecular Weight: 275.265 g/mol	logS: -0.71123	SlogP: 0.4006	Reactive groups: 0

Topological Properties
Globularity: 0.0564148	Sterimol/B1: 2.32722	Sterimol/B2: 2.72656	Sterimol/B3: 4.45892
Sterimol/B4: 5.3139	Sterimol/L: 15.9873

Surface and Volume Properties
Accessible surface: 499.972	Positive charged surface: 382.09	Negative charged surface: 117.882	Volume: 254.125
Hydrophobic surface: 311.598	Hydrophilic surface: 188.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.