MMsINC Database Search


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MMsINC code: MMs03162419

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC(CC)(C)C

InChI:

InChI=1/C14H18ClNO/c1-4-14(2,3)16-13(17)10-7-11-5-8-12(15)9-6-11/h5-10H,4H2,1-3H3,(H,16,17)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.61 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.95452	SlogP: 3.658	Reactive groups: 0

Topological Properties
Globularity: 0.0391802	Sterimol/B1: 3.34792	Sterimol/B2: 3.62393	Sterimol/B3: 3.62433
Sterimol/B4: 4.4728	Sterimol/L: 17.0628

Surface and Volume Properties
Accessible surface: 494.345	Positive charged surface: 259.794	Negative charged surface: 234.551	Volume: 254.5
Hydrophobic surface: 409.982	Hydrophilic surface: 84.363

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.