MMsINC Database Search


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MMsINC code: MMs00118331

Type: Neutral
Formula: C₁₅H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CCC(CC1)C

InChI:

InChI=1/C15H18ClNO/c1-12-8-10-17(11-9-12)15(18)7-4-13-2-5-14(16)6-3-13/h2-7,12H,8-11H2,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3855 kcal/mol

Physical Properties
Molecular Weight: 263.768 g/mol	logS: -3.9345	SlogP: 3.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0337424	Sterimol/B1: 2.54043	Sterimol/B2: 3.02653	Sterimol/B3: 4.01225
Sterimol/B4: 5.48005	Sterimol/L: 16.6957

Surface and Volume Properties
Accessible surface: 507.233	Positive charged surface: 291.762	Negative charged surface: 215.471	Volume: 261.25
Hydrophobic surface: 453.86	Hydrophilic surface: 53.373

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.