MMsINC Database Search


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MMsINC code: MMs01777825

Type: Neutral
Formula: C₁₁H₁₈NO₂P

SMILES:

P(O)(=O)(CCc1ccccc1)CCCN

InChI:

InChI=1/C11H18NO2P/c12-8-4-9-15(13,14)10-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1826 kcal/mol

Physical Properties
Molecular Weight: 227.244 g/mol	logS: -0.73414	SlogP: 0.77807	Reactive groups: 0

Topological Properties
Globularity: 0.0569427	Sterimol/B1: 2.41093	Sterimol/B2: 3.50194	Sterimol/B3: 4.22405
Sterimol/B4: 4.48903	Sterimol/L: 16.1429

Surface and Volume Properties
Accessible surface: 479.043	Positive charged surface: 314.488	Negative charged surface: 164.555	Volume: 228.125
Hydrophobic surface: 343.613	Hydrophilic surface: 135.43

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