MMsINC Database Search


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MMsINC code: MMs02093289

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1cc(cnc1O)C(OC)=O

InChI:

InChI=1/C7H6ClNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.459 kcal/mol

Physical Properties
Molecular Weight: 187.582 g/mol	logS: -1.19207	SlogP: 1.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0156274	Sterimol/B1: 2.34492	Sterimol/B2: 2.40312	Sterimol/B3: 3.29885
Sterimol/B4: 4.28526	Sterimol/L: 11.5863

Surface and Volume Properties
Accessible surface: 352.703	Positive charged surface: 209.202	Negative charged surface: 143.5	Volume: 153.25
Hydrophobic surface: 236.676	Hydrophilic surface: 116.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.