MMsINC Database Search


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MMsINC code: MMs02235979

Type: Neutral
Formula: C₁₄H₂₃N₂O₄P

SMILES:

P(Oc1ccccc1C(OCCC)=O)(=O)(N(C)C)N(C)C

InChI:

InChI=1/C14H23N2O4P/c1-6-11-19-14(17)12-9-7-8-10-13(12)20-21(18,15(2)3)16(4)5/h7-10H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1218 kcal/mol

Physical Properties
Molecular Weight: 314.322 g/mol	logS: -1.51535	SlogP: 1.7933	Reactive groups: 0

Topological Properties
Globularity: 0.0821249	Sterimol/B1: 3.42016	Sterimol/B2: 3.5893	Sterimol/B3: 4.3976
Sterimol/B4: 7.59944	Sterimol/L: 15.1582

Surface and Volume Properties
Accessible surface: 557.549	Positive charged surface: 438.414	Negative charged surface: 119.135	Volume: 303.875
Hydrophobic surface: 493.829	Hydrophilic surface: 63.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.