MMsINC Database Search


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MMsINC code: MMs02709161

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ccccc1CO

InChI:

InChI=1/C16H14ClNO2/c17-14-7-3-1-5-12(14)9-10-16(20)18-15-8-4-2-6-13(15)11-19/h1-10,19H,11H2,(H,18,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9782 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.366	SlogP: 3.7506	Reactive groups: 0

Topological Properties
Globularity: 0.0120409	Sterimol/B1: 2.36289	Sterimol/B2: 3.09751	Sterimol/B3: 3.46719
Sterimol/B4: 6.24356	Sterimol/L: 16.2441

Surface and Volume Properties
Accessible surface: 523.698	Positive charged surface: 265.368	Negative charged surface: 258.33	Volume: 270
Hydrophobic surface: 433.391	Hydrophilic surface: 90.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.