MMsINC Database Search


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MMsINC code: MMs03293907

Type: Neutral
Formula: C₁₉H₃₃O₄P

SMILES:

P(OCCCC)(O)(=O)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C19H33O4P/c1-8-9-10-23-24(21,22)13-14-11-15(18(2,3)4)17(20)16(12-14)19(5,6)7/h11-12,20H,8-10,13H2,1-7H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7323 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -5.12861	SlogP: 4.6855	Reactive groups: 0

Topological Properties
Globularity: 0.0599504	Sterimol/B1: 3.22861	Sterimol/B2: 3.84274	Sterimol/B3: 6.03082
Sterimol/B4: 6.15469	Sterimol/L: 17.4621

Surface and Volume Properties
Accessible surface: 651.662	Positive charged surface: 450.596	Negative charged surface: 201.066	Volume: 368.75
Hydrophobic surface: 450.977	Hydrophilic surface: 200.685

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.