MMsINC Database Search


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MMsINC code: MMs03002808

Type: Neutral
Formula: C₁₃H₂₁O₅P

SMILES:

P(OC)(OC)(=O)C(O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C13H21O5P/c1-4-5-10-18-12-8-6-11(7-9-12)13(14)19(15,16-2)17-3/h6-9,13-14H,4-5,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7411 kcal/mol

Physical Properties
Molecular Weight: 288.28 g/mol	logS: -2.15205	SlogP: 2.3676	Reactive groups: 0

Topological Properties
Globularity: 0.0531479	Sterimol/B1: 3.16232	Sterimol/B2: 3.97794	Sterimol/B3: 4.22032
Sterimol/B4: 5.06799	Sterimol/L: 18.0691

Surface and Volume Properties
Accessible surface: 549.286	Positive charged surface: 403.546	Negative charged surface: 145.74	Volume: 276.375
Hydrophobic surface: 449.236	Hydrophilic surface: 100.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.