MMsINC Database Search


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MMsINC code: MMs02865571

Type: Neutral
Formula: C₁₆H₃₃O₃P

SMILES:

P(OC1CC(CCC1C(C)C)C)(O)(=O)CCCCCC

InChI:

InChI=1/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3009 kcal/mol

Physical Properties
Molecular Weight: 304.411 g/mol	logS: -4.55941	SlogP: 4.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0469427	Sterimol/B1: 2.98231	Sterimol/B2: 3.78915	Sterimol/B3: 5.31179
Sterimol/B4: 5.82348	Sterimol/L: 18.104

Surface and Volume Properties
Accessible surface: 603.173	Positive charged surface: 446.014	Negative charged surface: 157.159	Volume: 325.125
Hydrophobic surface: 468.913	Hydrophilic surface: 134.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.