MMsINC Database Search


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MMsINC code: MMs01791899

Type: Ionized
Formula: C₁₆H₁₉NO₃P-

SMILES:

P(=O)([O-])(C(N)c1ccc(OC)cc1)CCc1ccccc1

InChI:

InChI=1/C16H20NO3P/c1-20-15-9-7-14(8-10-15)16(17)21(18,19)12-11-13-5-3-2-4-6-13/h2-10,16H,11-12,17H2,1H3,(H,18,19)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3299 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.3029	SlogP: 1.55887	Reactive groups: 0

Topological Properties
Globularity: 0.0588188	Sterimol/B1: 3.02287	Sterimol/B2: 3.4088	Sterimol/B3: 4.57436
Sterimol/B4: 4.83506	Sterimol/L: 19.0403

Surface and Volume Properties
Accessible surface: 558.523	Positive charged surface: 338.317	Negative charged surface: 220.205	Volume: 293.625
Hydrophobic surface: 453.909	Hydrophilic surface: 104.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01791898
IBS-ZINC02128004