MMsINC Database Search


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MMsINC code: MMs01838342

Type: Neutral
Formula: C₂₁H₂₈NO₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccc(cc1)C(OCCCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H28NO5P/c1-5-6-15-27-21(23)18-11-13-19(14-12-18)22-20(28(24,25-3)26-4)17-9-7-16(2)8-10-17/h7-14,20,22H,5-6,15H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.373 kcal/mol

Physical Properties
Molecular Weight: 405.431 g/mol	logS: -4.75066	SlogP: 4.57382	Reactive groups: 0

Topological Properties
Globularity: 0.0469974	Sterimol/B1: 2.88129	Sterimol/B2: 4.42894	Sterimol/B3: 5.29608
Sterimol/B4: 7.21212	Sterimol/L: 21.1007

Surface and Volume Properties
Accessible surface: 733.312	Positive charged surface: 515.444	Negative charged surface: 217.868	Volume: 397.5
Hydrophobic surface: 643.632	Hydrophilic surface: 89.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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.