MMsINC Database Search


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MMsINC code: MMs00808284

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C(/[N+](=O)[O-])\CC

InChI:

InChI=1/C14H12ClNO3/c1-2-12(16(17)18)9-13-6-7-14(19-13)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5661 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -5.78069	SlogP: 4.6276	Reactive groups: 1

Topological Properties
Globularity: 0.0250434	Sterimol/B1: 2.09406	Sterimol/B2: 2.6238	Sterimol/B3: 3.39172
Sterimol/B4: 6.94415	Sterimol/L: 15.311

Surface and Volume Properties
Accessible surface: 476.772	Positive charged surface: 191.27	Negative charged surface: 285.502	Volume: 248.5
Hydrophobic surface: 377.68	Hydrophilic surface: 99.092

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.