MMsINC Database Search


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MMsINC code: MMs02823934

Type: Neutral
Formula: C₂₁H₂₁O₆P

SMILES:

P(OCc1cc(O)ccc1)(OCc1cc(O)ccc1)OCc1cc(O)ccc1

InChI:

InChI=1/C21H21O6P/c22-19-7-1-4-16(10-19)13-25-28(26-14-17-5-2-8-20(23)11-17)27-15-18-6-3-9-21(24)12-18/h1-12,22-24H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9233 kcal/mol

Physical Properties
Molecular Weight: 400.367 g/mol	logS: -4.23327	SlogP: 5.7797	Reactive groups: 1

Topological Properties
Globularity: 0.14398	Sterimol/B1: 2.3615	Sterimol/B2: 5.6109	Sterimol/B3: 7.72116
Sterimol/B4: 8.48811	Sterimol/L: 15.1653

Surface and Volume Properties
Accessible surface: 719.764	Positive charged surface: 427.539	Negative charged surface: 292.225	Volume: 372.5
Hydrophobic surface: 514.685	Hydrophilic surface: 205.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.