MMsINC Database Search


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MMsINC code: MMs01739417

Type: Neutral
Formula: C₁₄H₁₄ClNO

SMILES:

Cl\C(=C\CN1c2c(cccc2)C(=CC1=O)C)\C

InChI:

InChI=1/C14H14ClNO/c1-10-9-14(17)16(8-7-11(2)15)13-6-4-3-5-12(10)13/h3-7,9H,8H2,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9011 kcal/mol

Physical Properties
Molecular Weight: 247.725 g/mol	logS: -3.78361	SlogP: 3.688	Reactive groups: 0

Topological Properties
Globularity: 0.0660093	Sterimol/B1: 2.57397	Sterimol/B2: 3.0365	Sterimol/B3: 4.06913
Sterimol/B4: 7.48027	Sterimol/L: 12.1214

Surface and Volume Properties
Accessible surface: 450.506	Positive charged surface: 234.501	Negative charged surface: 216.006	Volume: 237.625
Hydrophobic surface: 404.721	Hydrophilic surface: 45.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.