MMsINC Database Search


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MMsINC code: MMs02112174

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

ClCC(C(=O)Nc1cc(cc(c1)C)C)(C)C

InChI:

InChI=1/C13H18ClNO/c1-9-5-10(2)7-11(6-9)15-12(16)13(3,4)8-14/h5-7H,8H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3686 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -3.58555	SlogP: 3.50694	Reactive groups: 1

Topological Properties
Globularity: 0.0713872	Sterimol/B1: 2.3448	Sterimol/B2: 3.22158	Sterimol/B3: 3.56568
Sterimol/B4: 6.98959	Sterimol/L: 13.987

Surface and Volume Properties
Accessible surface: 475.986	Positive charged surface: 275.554	Negative charged surface: 200.433	Volume: 241.875
Hydrophobic surface: 358.945	Hydrophilic surface: 117.041

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.