MMsINC Database Search


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MMsINC code: MMs03034688

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.431 kcal/mol

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

Topological Properties
Globularity: 0.0938342	Sterimol/B1: 3.32294	Sterimol/B2: 4.08791	Sterimol/B3: 5.81946
Sterimol/B4: 6.09906	Sterimol/L: 16.7937

Surface and Volume Properties
Accessible surface: 642.572	Positive charged surface: 399.286	Negative charged surface: 243.286	Volume: 350.5
Hydrophobic surface: 493.283	Hydrophilic surface: 149.289

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.