MMsINC Database Search


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MMsINC code: MMs02699409

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₂

SMILES:

Clc1cc(Nc2cc3OC(=O)C=C(c3cc2)C)ccc1Cl

InChI:

InChI=1/C16H11Cl2NO2/c1-9-6-16(20)21-15-8-11(2-4-12(9)15)19-10-3-5-13(17)14(18)7-10/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0912 kcal/mol

Physical Properties
Molecular Weight: 320.175 g/mol	logS: -6.1903	SlogP: 5.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0454742	Sterimol/B1: 2.86828	Sterimol/B2: 3.61473	Sterimol/B3: 3.85722
Sterimol/B4: 5.95528	Sterimol/L: 15.764

Surface and Volume Properties
Accessible surface: 516.636	Positive charged surface: 222.669	Negative charged surface: 293.967	Volume: 273.25
Hydrophobic surface: 430.915	Hydrophilic surface: 85.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.