MMsINC Database Search


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MMsINC code: MMs02376052

Type: Neutral
Formula: C₇H₈ClO₃P

SMILES:

Clc1ccc(cc1P(O)(O)=O)C

InChI:

InChI=1/C7H8ClO3P/c1-5-2-3-6(8)7(4-5)12(9,10)11/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)=-24.5541 kcal/mol

Physical Properties
Molecular Weight: 206.565 g/mol	logS: -1.95309	SlogP: 0.38122	Reactive groups: 0

Topological Properties
Globularity: 0.0620463	Sterimol/B1: 2.56364	Sterimol/B2: 2.70933	Sterimol/B3: 3.56673
Sterimol/B4: 5.70238	Sterimol/L: 10.7844

Surface and Volume Properties
Accessible surface: 362.736	Positive charged surface: 166.935	Negative charged surface: 195.801	Volume: 164.375
Hydrophobic surface: 238.553	Hydrophilic surface: 124.183

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.