MMsINC Database Search


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MMsINC code: MMs03039532

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(C(N)C(OCC)=O)c(OC)cc1

InChI:

InChI=1/C11H14ClNO3/c1-3-16-11(14)10(13)8-6-7(12)4-5-9(8)15-2/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)=64.334 kcal/mol

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

Topological Properties
Globularity: 0.170202	Sterimol/B1: 3.15216	Sterimol/B2: 4.14148	Sterimol/B3: 4.14533
Sterimol/B4: 5.4459	Sterimol/L: 12.8643

Surface and Volume Properties
Accessible surface: 451.82	Positive charged surface: 280.717	Negative charged surface: 171.104	Volume: 224
Hydrophobic surface: 347.291	Hydrophilic surface: 104.529

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.