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MMsINC code: MMs02312930

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

ClCCNc1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C11H14ClNO2/c12-7-8-13-10-4-1-9(2-5-10)3-6-11(14)15/h1-2,4-5,13H,3,6-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2096 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -1.85941	SlogP: 2.35447	Reactive groups: 1

Topological Properties
Globularity: 0.0432156	Sterimol/B1: 2.59465	Sterimol/B2: 2.65064	Sterimol/B3: 3.40378
Sterimol/B4: 5.10802	Sterimol/L: 16.2646

Surface and Volume Properties
Accessible surface: 455.526	Positive charged surface: 261.846	Negative charged surface: 193.681	Volume: 215
Hydrophobic surface: 263.849	Hydrophilic surface: 191.677

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02312931
NCID-ZINC01678046