MMsINC Database Search


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MMsINC code: MMs02356045

Type: Neutral
Formula: C₁₀H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)\C=C(\[N+](=O)[O-])/CC

InChI:

InChI=1/C10H10ClNO2/c1-2-10(12(13)14)7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8374 kcal/mol

Physical Properties
Molecular Weight: 211.648 g/mol	logS: -3.63394	SlogP: 3.3676	Reactive groups: 1

Topological Properties
Globularity: 0.0692876	Sterimol/B1: 2.69873	Sterimol/B2: 3.32826	Sterimol/B3: 3.46323
Sterimol/B4: 4.60606	Sterimol/L: 13.5616

Surface and Volume Properties
Accessible surface: 395.872	Positive charged surface: 178.276	Negative charged surface: 217.596	Volume: 190.25
Hydrophobic surface: 317.213	Hydrophilic surface: 78.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.