MMsINC Database Search


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MMsINC code: MMs02821621

Type: Neutral
Formula: C₁₈H₁₅ClNO₅P

SMILES:

Clc1cc(C)c(NC(=O)c2cc3c(cc2OP(O)(O)=O)cccc3)cc1

InChI:

InChI=1/C18H15ClNO5P/c1-11-8-14(19)6-7-16(11)20-18(21)15-9-12-4-2-3-5-13(12)10-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7614 kcal/mol

Physical Properties
Molecular Weight: 391.747 g/mol	logS: -5.62029	SlogP: 3.45522	Reactive groups: 0

Topological Properties
Globularity: 0.020416	Sterimol/B1: 2.31362	Sterimol/B2: 2.73305	Sterimol/B3: 3.67452
Sterimol/B4: 9.53248	Sterimol/L: 17.2156

Surface and Volume Properties
Accessible surface: 600.903	Positive charged surface: 269.471	Negative charged surface: 320.322	Volume: 328
Hydrophobic surface: 449.32	Hydrophilic surface: 151.583

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.