MMsINC Database Search


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MMsINC code: MMs01089547

Type: Neutral
Formula: C₂₀H₂₇N₂O₅P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H27N2O5P/c1-5-26-28(25,27-6-2)20(17-9-13-19(14-10-17)22(23)24)21-18-11-7-16(8-12-18)15(3)4/h7-15,20-21H,5-6H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.652 kcal/mol

Physical Properties
Molecular Weight: 406.419 g/mol	logS: -5.79982	SlogP: 5.1203	Reactive groups: 0

Topological Properties
Globularity: 0.129749	Sterimol/B1: 2.35631	Sterimol/B2: 3.3272	Sterimol/B3: 5.73463
Sterimol/B4: 9.64226	Sterimol/L: 16.5011

Surface and Volume Properties
Accessible surface: 697.977	Positive charged surface: 423.224	Negative charged surface: 274.753	Volume: 385.125
Hydrophobic surface: 505.52	Hydrophilic surface: 192.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.