MMsINC Database Search


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MMsINC code: MMs03034689

Type: Neutral
Formula: C₁₈H₂₃N₂O₅P

SMILES:

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

InChI:

InChI=1/C18H23N2O5P/c1-13(2)14-5-9-16(10-6-14)19-18(26(23,24-3)25-4)15-7-11-17(12-8-15)20(21)22/h5-13,18-19H,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.834 kcal/mol

Physical Properties
Molecular Weight: 378.365 g/mol	logS: -5.1454	SlogP: 4.3401	Reactive groups: 0

Topological Properties
Globularity: 0.109451	Sterimol/B1: 3.63706	Sterimol/B2: 4.24392	Sterimol/B3: 5.64891
Sterimol/B4: 5.89698	Sterimol/L: 16.7345

Surface and Volume Properties
Accessible surface: 640.381	Positive charged surface: 399.237	Negative charged surface: 241.145	Volume: 351.125
Hydrophobic surface: 488.367	Hydrophilic surface: 152.014

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.