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MMsINC code: MMs02368285

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

ClCCN(CCO)c1ccccc1C(O)=O

InChI:

InChI=1/C11H14ClNO3/c12-5-6-13(7-8-14)10-4-2-1-3-9(10)11(15)16/h1-4,14H,5-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.404 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -1.84443	SlogP: 1.4223	Reactive groups: 1

Topological Properties
Globularity: 0.423461	Sterimol/B1: 3.33437	Sterimol/B2: 4.31039	Sterimol/B3: 4.61898
Sterimol/B4: 5.89354	Sterimol/L: 11.6984

Surface and Volume Properties
Accessible surface: 435.098	Positive charged surface: 264.368	Negative charged surface: 170.73	Volume: 222.125
Hydrophobic surface: 244.22	Hydrophilic surface: 190.878

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

MMs02368286
NCID-ZINC01762989