MMsINC Database Search


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MMsINC code: MMs02930497

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

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

InChI:

InChI=1/C11H14ClNO2/c1-8(7-15-2)13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8449 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.73515	SlogP: 2.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0522408	Sterimol/B1: 2.24482	Sterimol/B2: 2.26539	Sterimol/B3: 4.14423
Sterimol/B4: 5.9479	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 461.924	Positive charged surface: 281.459	Negative charged surface: 180.465	Volume: 216.375
Hydrophobic surface: 404.978	Hydrophilic surface: 56.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.