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MMsINC code: MMs01252394

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1ccc(cc1)CCNCC(O)c1ccccc1

InChI:

InChI=1/C16H18ClNO/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1517 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -3.4865	SlogP: 3.30117	Reactive groups: 0

Topological Properties
Globularity: 0.0689916	Sterimol/B1: 2.85856	Sterimol/B2: 3.4405	Sterimol/B3: 4.02492
Sterimol/B4: 4.70882	Sterimol/L: 17.7839

Surface and Volume Properties
Accessible surface: 544.331	Positive charged surface: 293.846	Negative charged surface: 250.485	Volume: 276.5
Hydrophobic surface: 489.983	Hydrophilic surface: 54.348

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

MMs01252395
ENAMINE-ZINC02616015