MMsINC Database Search


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MMsINC code: MMs00740728

Type: Neutral
Formula: C₂₁H₃₈NO₄P

SMILES:

P(OCC)(OCC)(=O)C(N(C)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C21H38NO4P/c1-11-25-27(24,26-12-2)19(22(9)10)15-13-16(20(3,4)5)18(23)17(14-15)21(6,7)8/h13-14,19,23H,11-12H2,1-10H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.714 kcal/mol

Physical Properties
Molecular Weight: 399.512 g/mol	logS: -4.86263	SlogP: 4.8388	Reactive groups: 0

Topological Properties
Globularity: 0.281638	Sterimol/B1: 4.72195	Sterimol/B2: 4.98425	Sterimol/B3: 5.28026
Sterimol/B4: 5.81846	Sterimol/L: 14.8826

Surface and Volume Properties
Accessible surface: 666.719	Positive charged surface: 500.572	Negative charged surface: 166.146	Volume: 412.125
Hydrophobic surface: 493.623	Hydrophilic surface: 173.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.