MMsINC Database Search


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MMsINC code: MMs00806208

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(OCC=C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3421 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.63577	SlogP: 4.1571	Reactive groups: 0

Topological Properties
Globularity: 0.0218512	Sterimol/B1: 2.097	Sterimol/B2: 2.4353	Sterimol/B3: 3.47556
Sterimol/B4: 6.91642	Sterimol/L: 18.2337

Surface and Volume Properties
Accessible surface: 540.022	Positive charged surface: 264.878	Negative charged surface: 275.145	Volume: 270.875
Hydrophobic surface: 437.448	Hydrophilic surface: 102.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.