MMsINC Database Search


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MMsINC code: MMs03421473

Type: Neutral
Formula: C₁₃H₂₁O₅P

SMILES:

P(OCC)(OCC)(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-8-12(15-3)13(9-11)16-4/h7-9H,5-6,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7862 kcal/mol

Physical Properties
Molecular Weight: 288.28 g/mol	logS: -2.13446	SlogP: 2.6661	Reactive groups: 0

Topological Properties
Globularity: 0.0915179	Sterimol/B1: 1.99928	Sterimol/B2: 2.60591	Sterimol/B3: 4.70195
Sterimol/B4: 8.70186	Sterimol/L: 15.5392

Surface and Volume Properties
Accessible surface: 550.989	Positive charged surface: 423.747	Negative charged surface: 127.243	Volume: 276.875
Hydrophobic surface: 459.003	Hydrophilic surface: 91.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.