MMsINC Database Search


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MMsINC code: MMs02840970

Type: Neutral
Formula: C₁₅H₂₁O₆P

SMILES:

P(OC)(OC)(O\C(=C/C(OCc1cc(C)c(cc1)C)=O)\C)=O

InChI:

InChI=1/C15H21O6P/c1-11-6-7-14(8-12(11)2)10-20-15(16)9-13(3)21-22(17,18-4)19-5/h6-9H,10H2,1-5H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7963 kcal/mol

Physical Properties
Molecular Weight: 328.301 g/mol	logS: -3.4468	SlogP: 2.86414	Reactive groups: 0

Topological Properties
Globularity: 0.054817	Sterimol/B1: 3.90324	Sterimol/B2: 4.00611	Sterimol/B3: 4.4225
Sterimol/B4: 5.37809	Sterimol/L: 17.99

Surface and Volume Properties
Accessible surface: 602.002	Positive charged surface: 394.93	Negative charged surface: 207.071	Volume: 305.5
Hydrophobic surface: 517.024	Hydrophilic surface: 84.978

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.