MMsINC Database Search


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MMsINC code: MMs00045875

Type: Neutral
Formula: C₈H₈ClNO₃

SMILES:

Clc1cc(C)c(C)c([N+](=O)[O-])c1O

InChI:

InChI=1/C8H8ClNO3/c1-4-3-6(9)8(11)7(5(4)2)10(12)13/h3,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8615 kcal/mol

Physical Properties
Molecular Weight: 201.609 g/mol	logS: -3.18184	SlogP: 2.57064	Reactive groups: 0

Topological Properties
Globularity: 0.0718396	Sterimol/B1: 2.71185	Sterimol/B2: 3.01671	Sterimol/B3: 4.61377
Sterimol/B4: 5.0058	Sterimol/L: 9.36762

Surface and Volume Properties
Accessible surface: 363.148	Positive charged surface: 143.361	Negative charged surface: 219.787	Volume: 166.375
Hydrophobic surface: 250.231	Hydrophilic surface: 112.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.