MMsINC Database Search


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MMsINC code: MMs01551484

Type: Neutral
Formula: C₁₆H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)\C=C/1\N=C(OC\1=O)c1ccccc1

InChI:

InChI=1/C16H10ClNO2/c17-13-8-6-11(7-9-13)10-14-16(19)20-15(18-14)12-4-2-1-3-5-12/h1-10H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0257 kcal/mol

Physical Properties
Molecular Weight: 283.714 g/mol	logS: -5.7913	SlogP: 3.6845	Reactive groups: 0

Topological Properties
Globularity: 0.000480694	Sterimol/B1: 2.16591	Sterimol/B2: 2.20863	Sterimol/B3: 3.95592
Sterimol/B4: 7.35214	Sterimol/L: 14.8559

Surface and Volume Properties
Accessible surface: 496.224	Positive charged surface: 210.83	Negative charged surface: 285.394	Volume: 257.5
Hydrophobic surface: 418.425	Hydrophilic surface: 77.799

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.