MMsINC Database Search


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MMsINC code: MMs03242515

Type: Neutral
Formula: C₁₀H₁₆NO₃P

SMILES:

P(OCc1ncccc1)(OCC)OCC

InChI:

InChI=1/C10H16NO3P/c1-3-12-15(13-4-2)14-9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.241 kcal/mol

Physical Properties
Molecular Weight: 229.216 g/mol	logS: -1.33252	SlogP: 3.1645	Reactive groups: 1

Topological Properties
Globularity: 0.0906379	Sterimol/B1: 2.29616	Sterimol/B2: 3.06821	Sterimol/B3: 3.95092
Sterimol/B4: 8.87616	Sterimol/L: 13.6789

Surface and Volume Properties
Accessible surface: 498.255	Positive charged surface: 368.777	Negative charged surface: 129.478	Volume: 224
Hydrophobic surface: 402.872	Hydrophilic surface: 95.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.