MMsINC Database Search


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MMsINC code: MMs00918245

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc2N=C(OC(=O)c2cc1)\C=C\c1ccccc1OC

InChI:

InChI=1/C17H12ClNO3/c1-21-15-5-3-2-4-11(15)6-9-16-19-14-10-12(18)7-8-13(14)17(20)22-16/h2-10H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4263 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.80565	SlogP: 4.2624	Reactive groups: 0

Topological Properties
Globularity: 0.00513256	Sterimol/B1: 2.3462	Sterimol/B2: 2.53771	Sterimol/B3: 2.77049
Sterimol/B4: 7.44057	Sterimol/L: 16.9031

Surface and Volume Properties
Accessible surface: 550.242	Positive charged surface: 284.894	Negative charged surface: 265.348	Volume: 280.875
Hydrophobic surface: 468.614	Hydrophilic surface: 81.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.