MMsINC Database Search


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MMsINC code: MMs01791898

Type: Neutral
Formula: C₁₆H₂₀NO₃P

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)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8576 kcal/mol

Physical Properties
Molecular Weight: 305.314 g/mol	logS: -2.23138	SlogP: 2.19087	Reactive groups: 0

Topological Properties
Globularity: 0.0430637	Sterimol/B1: 2.33228	Sterimol/B2: 3.18943	Sterimol/B3: 4.69143
Sterimol/B4: 4.70831	Sterimol/L: 18.8751

Surface and Volume Properties
Accessible surface: 561.559	Positive charged surface: 345.113	Negative charged surface: 216.446	Volume: 294.75
Hydrophobic surface: 448.192	Hydrophilic surface: 113.367

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

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

MMs01791899
IBS-ZINC02128004