MMsINC Database Search


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MMsINC code: MMs01592923

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc2nc(oc2cc1)\C=C\c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9998 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.21001	SlogP: 4.4382	Reactive groups: 0

Topological Properties
Globularity: 0.00185605	Sterimol/B1: 2.3747	Sterimol/B2: 2.37529	Sterimol/B3: 3.12977
Sterimol/B4: 5.13861	Sterimol/L: 20.0212

Surface and Volume Properties
Accessible surface: 566.249	Positive charged surface: 297.343	Negative charged surface: 268.906	Volume: 287.75
Hydrophobic surface: 479.315	Hydrophilic surface: 86.934

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.