MMsINC Database Search


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MMsINC code: MMs00492335

Type: Ionized
Formula: C₁₅H₂₁NO₃P-

SMILES:

P(=O)([O-])(CCc1ccccc1)CN1CCCCCC1=O

InChI:

InChI=1/C15H22NO3P/c17-15-9-5-2-6-11-16(15)13-20(18,19)12-10-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0229 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -1.32068	SlogP: 1.15737	Reactive groups: 0

Topological Properties
Globularity: 0.0616103	Sterimol/B1: 3.35448	Sterimol/B2: 3.59047	Sterimol/B3: 3.91256
Sterimol/B4: 4.36633	Sterimol/L: 16.4555

Surface and Volume Properties
Accessible surface: 523.35	Positive charged surface: 337.242	Negative charged surface: 186.109	Volume: 285.375
Hydrophobic surface: 441.297	Hydrophilic surface: 82.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00492334
CHEMBLOCK-ZINC00062006