MMsINC Database Search


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MMsINC code: MMs02121955

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1)\C=C\C(=O)C

InChI:

InChI=1/C16H14ClNO2/c1-12(19)2-3-13-4-7-15(8-5-13)20-11-14-6-9-16(17)18-10-14/h2-10H,11H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1385 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -3.80866	SlogP: 4.1826	Reactive groups: 1

Topological Properties
Globularity: 0.0315969	Sterimol/B1: 2.08051	Sterimol/B2: 3.45113	Sterimol/B3: 3.78791
Sterimol/B4: 5.88211	Sterimol/L: 19.6588

Surface and Volume Properties
Accessible surface: 552.819	Positive charged surface: 275.232	Negative charged surface: 277.588	Volume: 269.25
Hydrophobic surface: 477.397	Hydrophilic surface: 75.422

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.