MMsINC Database Search


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MMsINC code: MMs01987378

Type: Neutral
Formula: C₁₃H₂₀NO₄P

SMILES:

P(O)(O)(=O)CC(NC(=O)Cc1ccccc1)C(C)C

InChI:

InChI=1/C13H20NO4P/c1-10(2)12(9-19(16,17)18)14-13(15)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.61533 kcal/mol

Physical Properties
Molecular Weight: 285.28 g/mol	logS: -1.65371	SlogP: 0.47737	Reactive groups: 0

Topological Properties
Globularity: 0.113302	Sterimol/B1: 2.53256	Sterimol/B2: 2.56109	Sterimol/B3: 4.88732
Sterimol/B4: 7.5136	Sterimol/L: 13.8004

Surface and Volume Properties
Accessible surface: 520.974	Positive charged surface: 316.947	Negative charged surface: 204.027	Volume: 267.375
Hydrophobic surface: 334.577	Hydrophilic surface: 186.397

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.