MMsINC Database Search


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MMsINC code: MMs02113986

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCC(C(=O)Nc1ccccc1)(C)C

InChI:

InChI=1/C11H14ClNO/c1-11(2,8-12)10(14)13-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6698 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.63771	SlogP: 2.8901	Reactive groups: 1

Topological Properties
Globularity: 0.0929423	Sterimol/B1: 2.02195	Sterimol/B2: 3.66268	Sterimol/B3: 3.94816
Sterimol/B4: 4.75224	Sterimol/L: 13.5988

Surface and Volume Properties
Accessible surface: 415.062	Positive charged surface: 225.092	Negative charged surface: 189.971	Volume: 205.125
Hydrophobic surface: 298.249	Hydrophilic surface: 116.813

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.