MMsINC Database Search


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MMsINC code: MMs03376999

Type: Neutral
Formula: C₁₂H₂₅O₃PS

SMILES:

S=P(OC1CC(CCC1C(C)C)C)(OC)OC

InChI:

InChI=1/C12H25O3PS/c1-9(2)11-7-6-10(3)8-12(11)15-16(17,13-4)14-5/h9-12H,6-8H2,1-5H3/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1636.35 kcal/mol

Physical Properties
Molecular Weight: 280.369 g/mol	logS: -4.33779	SlogP: 3.9811	Reactive groups: 0

Topological Properties
Globularity: 0.382829	Sterimol/B1: 3.04692	Sterimol/B2: 4.27164	Sterimol/B3: 4.63517
Sterimol/B4: 5.97605	Sterimol/L: 10.1685

Surface and Volume Properties
Accessible surface: 433.373	Positive charged surface: 340.852	Negative charged surface: 92.5205	Volume: 243.75
Hydrophobic surface: 357.105	Hydrophilic surface: 76.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.