MMsINC Database Search


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MMsINC code: MMs03039538

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(ccc1OC)C(N)C(OCC)=O

InChI:

InChI=1/C11H14ClNO3/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6,10H,3,13H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4318 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.56985	SlogP: 2.007	Reactive groups: 0

Topological Properties
Globularity: 0.115698	Sterimol/B1: 2.14433	Sterimol/B2: 3.60738	Sterimol/B3: 4.41409
Sterimol/B4: 7.18679	Sterimol/L: 13.2587

Surface and Volume Properties
Accessible surface: 468.289	Positive charged surface: 299.52	Negative charged surface: 168.768	Volume: 224.5
Hydrophobic surface: 355.212	Hydrophilic surface: 113.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.