MMsINC Database Search


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MMsINC code: MMs02853586

Type: Neutral
Formula: C₁₅H₂₁O₆P

SMILES:

P(OC)(OC)(O\C(=C\C(OC(CC)c1ccccc1)=O)\C)=O

InChI:

InChI=1/C15H21O6P/c1-5-14(13-9-7-6-8-10-13)20-15(16)11-12(2)21-22(17,18-3)19-4/h6-11,14H,5H2,1-4H3/b12-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4043 kcal/mol

Physical Properties
Molecular Weight: 328.301 g/mol	logS: -3.02794	SlogP: 3.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0748807	Sterimol/B1: 2.13847	Sterimol/B2: 2.40509	Sterimol/B3: 5.24154
Sterimol/B4: 7.57612	Sterimol/L: 16.3933

Surface and Volume Properties
Accessible surface: 582	Positive charged surface: 380.382	Negative charged surface: 201.617	Volume: 304.125
Hydrophobic surface: 495.631	Hydrophilic surface: 86.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.