MMsINC Database Search


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MMsINC code: MMs03176492

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)CNC(C(O)C)C(O)=O

InChI:

InChI=1/C11H14ClNO3/c1-7(14)10(11(15)16)13-6-8-2-4-9(12)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6131 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -1.98018	SlogP: 1.53	Reactive groups: 0

Topological Properties
Globularity: 0.0739778	Sterimol/B1: 2.67284	Sterimol/B2: 3.33442	Sterimol/B3: 3.62465
Sterimol/B4: 4.93995	Sterimol/L: 14.438

Surface and Volume Properties
Accessible surface: 454.676	Positive charged surface: 246.073	Negative charged surface: 208.602	Volume: 219.75
Hydrophobic surface: 305.998	Hydrophilic surface: 148.678

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.