MMsINC Database Search


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MMsINC code: MMs02350439

Type: Neutral
Formula: C₇H₈ClO₃P

SMILES:

Clc1ccc(P(O)(O)=O)cc1C

InChI:

InChI=1/C7H8ClO3P/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.5347 kcal/mol

Physical Properties
Molecular Weight: 206.565 g/mol	logS: -1.63964	SlogP: 0.38122	Reactive groups: 0

Topological Properties
Globularity: 0.0714578	Sterimol/B1: 2.36517	Sterimol/B2: 3.10222	Sterimol/B3: 3.39242
Sterimol/B4: 5.71261	Sterimol/L: 11.198

Surface and Volume Properties
Accessible surface: 368.124	Positive charged surface: 162.17	Negative charged surface: 205.954	Volume: 164.5
Hydrophobic surface: 233.286	Hydrophilic surface: 134.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.