MMsINC Database Search


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MMsINC code: MMs02345752

Type: Neutral
Formula: C₈H₁₁ClNO₃P

SMILES:

Clc1ccc(cc1)CC(P(O)(O)=O)N

InChI:

InChI=1/C8H11ClNO3P/c9-7-3-1-6(2-4-7)5-8(10)14(11,12)13/h1-4,8H,5,10H2,(H2,11,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5482 kcal/mol

Physical Properties
Molecular Weight: 235.607 g/mol	logS: -1.05677	SlogP: 0.27477	Reactive groups: 0

Topological Properties
Globularity: 0.184352	Sterimol/B1: 2.22443	Sterimol/B2: 3.57872	Sterimol/B3: 4.29532
Sterimol/B4: 4.40944	Sterimol/L: 12.0028

Surface and Volume Properties
Accessible surface: 397.914	Positive charged surface: 205.187	Negative charged surface: 192.727	Volume: 192.625
Hydrophobic surface: 231.082	Hydrophilic surface: 166.832

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