MMsINC Database Search


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MMsINC code: MMs02311636

Type: Neutral
Formula: C₁₈H₂₂O₈P₂

SMILES:

P(Oc1ccc(cc1)C1(CCCCC1)c1ccc(OP(O)(O)=O)cc1)(O)(O)=O

InChI:

InChI=1/C18H22O8P2/c19-27(20,21)25-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(11-7-15)26-28(22,23)24/h4-11H,1-3,12-13H2,(H2,19,20,21)(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.4435 kcal/mol

Physical Properties
Molecular Weight: 428.314 g/mol	logS: -4.96088	SlogP: 1.7394	Reactive groups: 0

Topological Properties
Globularity: 0.170079	Sterimol/B1: 2.52182	Sterimol/B2: 4.90675	Sterimol/B3: 6.39553
Sterimol/B4: 7.45718	Sterimol/L: 14.2762

Surface and Volume Properties
Accessible surface: 635.325	Positive charged surface: 358.961	Negative charged surface: 276.363	Volume: 357.25
Hydrophobic surface: 341.562	Hydrophilic surface: 293.763

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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.