MMsINC Database Search


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MMsINC code: MMs02215175

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8485 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.87747	SlogP: 2.40707	Reactive groups: 0

Topological Properties
Globularity: 0.146102	Sterimol/B1: 2.37396	Sterimol/B2: 2.39138	Sterimol/B3: 4.10826
Sterimol/B4: 4.87527	Sterimol/L: 13.5445

Surface and Volume Properties
Accessible surface: 401.33	Positive charged surface: 221.51	Negative charged surface: 179.82	Volume: 207.375
Hydrophobic surface: 303.436	Hydrophilic surface: 97.894

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.