MMsINC Database Search


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MMsINC code: MMs02714407

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)NC(CO)(C)C

InChI:

InChI=1/C11H14ClNO2/c1-11(2,7-14)13-10(15)8-4-3-5-9(12)6-8/h3-6,14H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1353 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.71718	SlogP: 1.8407	Reactive groups: 0

Topological Properties
Globularity: 0.0776387	Sterimol/B1: 2.37539	Sterimol/B2: 2.91461	Sterimol/B3: 4.87384
Sterimol/B4: 6.00373	Sterimol/L: 13.1556

Surface and Volume Properties
Accessible surface: 433.309	Positive charged surface: 237.02	Negative charged surface: 196.288	Volume: 213.125
Hydrophobic surface: 332.671	Hydrophilic surface: 100.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.