MMsINC Database Search


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MMsINC code: MMs02904576

Type: Neutral
Formula: C₁₈H₁₅ClNO₆P

SMILES:

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

InChI:

InChI=1/C18H15ClNO6P/c1-25-16-7-6-13(19)10-15(16)20-18(21)14-8-11-4-2-3-5-12(11)9-17(14)26-27(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)=36.8452 kcal/mol

Physical Properties
Molecular Weight: 407.746 g/mol	logS: -5.5102	SlogP: 3.1554	Reactive groups: 0

Topological Properties
Globularity: 0.0674028	Sterimol/B1: 2.39801	Sterimol/B2: 2.56652	Sterimol/B3: 5.46113
Sterimol/B4: 9.61625	Sterimol/L: 15.9932

Surface and Volume Properties
Accessible surface: 622.548	Positive charged surface: 313.747	Negative charged surface: 297.421	Volume: 335.375
Hydrophobic surface: 464.276	Hydrophilic surface: 158.272

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.