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MMsINC code: MMs03039073

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(C(N)C(O)=O)c(OCC)c(c1)C

InChI:

InChI=1/C11H14ClNO3/c1-3-16-10-6(2)4-7(12)5-8(10)9(13)11(14)15/h4-5,9H,3,13H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6074 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.31799	SlogP: 2.22702	Reactive groups: 0

Topological Properties
Globularity: 0.22213	Sterimol/B1: 2.69336	Sterimol/B2: 3.00465	Sterimol/B3: 4.43053
Sterimol/B4: 6.94124	Sterimol/L: 10.5984

Surface and Volume Properties
Accessible surface: 437.688	Positive charged surface: 240.51	Negative charged surface: 197.178	Volume: 221.5
Hydrophobic surface: 278.36	Hydrophilic surface: 159.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03039074
PUBCHEM-ZINC03676941