MMsINC Database Search


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MMsINC code: MMs01836740

Type: Neutral
Formula: C₁₃H₂₁O₅P

SMILES:

P(OCC)(OCC)(=O)Cc1cc(oc1C(=O)CC)C

InChI:

InChI=1/C13H21O5P/c1-5-12(14)13-11(8-10(4)18-13)9-19(15,16-6-2)17-7-3/h8H,5-7,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6169 kcal/mol

Physical Properties
Molecular Weight: 288.28 g/mol	logS: -2.6127	SlogP: 3.14302	Reactive groups: 0

Topological Properties
Globularity: 0.175392	Sterimol/B1: 2.22718	Sterimol/B2: 2.56083	Sterimol/B3: 5.32968
Sterimol/B4: 8.95501	Sterimol/L: 14.1807

Surface and Volume Properties
Accessible surface: 538.031	Positive charged surface: 376.634	Negative charged surface: 161.397	Volume: 277.25
Hydrophobic surface: 423.178	Hydrophilic surface: 114.853

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.