MMsINC Database Search


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MMsINC code: MMs02221375

Type: Neutral
Formula: C₁₂H₁₆NO₃P

SMILES:

P(OCC)(OCC)(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16NO3P/c1-3-15-17(14,16-4-2)12-9-13-11-8-6-5-7-10(11)12/h5-9,13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1892 kcal/mol

Physical Properties
Molecular Weight: 253.238 g/mol	logS: -2.37956	SlogP: 1.9891	Reactive groups: 0

Topological Properties
Globularity: 0.126507	Sterimol/B1: 2.16538	Sterimol/B2: 2.48824	Sterimol/B3: 4.73461
Sterimol/B4: 7.87888	Sterimol/L: 13.7675

Surface and Volume Properties
Accessible surface: 492.051	Positive charged surface: 305.472	Negative charged surface: 180.95	Volume: 238.375
Hydrophobic surface: 366.579	Hydrophilic surface: 125.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.