MMsINC Database Search


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MMsINC code: MMs01794630

Type: Ionized
Formula: C₁₄H₂₁NO₄P-

SMILES:

P(=O)([O-])(CCc1ccccc1)CCCCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C14H22NO4P/c15-13(14(16)17)8-4-5-10-20(18,19)11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7934 kcal/mol

Physical Properties
Molecular Weight: 298.299 g/mol	logS: -1.4411	SlogP: -1.67203	Reactive groups: 0

Topological Properties
Globularity: 0.0498446	Sterimol/B1: 2.72034	Sterimol/B2: 3.13328	Sterimol/B3: 5.09646
Sterimol/B4: 5.56248	Sterimol/L: 18.8095

Surface and Volume Properties
Accessible surface: 568.083	Positive charged surface: 337.434	Negative charged surface: 230.649	Volume: 284.5
Hydrophobic surface: 364.312	Hydrophilic surface: 203.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01794629
IBS-ZINC02139791