MMsINC Database Search


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MMsINC code: MMs00543492

Type: Neutral
Formula: C₁₅H₁₀ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C\1/C(=NOC/1=O)C

InChI:

InChI=1/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.29 kcal/mol

Physical Properties
Molecular Weight: 287.702 g/mol	logS: -6.17751	SlogP: 3.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0427807	Sterimol/B1: 2.15868	Sterimol/B2: 2.80877	Sterimol/B3: 3.8499
Sterimol/B4: 6.33002	Sterimol/L: 15.4584

Surface and Volume Properties
Accessible surface: 472.579	Positive charged surface: 199.947	Negative charged surface: 272.632	Volume: 252.375
Hydrophobic surface: 376.686	Hydrophilic surface: 95.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.