MMsINC Database Search


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MMsINC code: MMs03244492

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1ccc(cc1)C(O)CCNc1ccccc1

InChI:

InChI=1/C15H16ClNO/c16-13-8-6-12(7-9-13)15(18)10-11-17-14-4-2-1-3-5-14/h1-9,15,17-18H,10-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1741 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -3.68276	SlogP: 3.9711	Reactive groups: 0

Topological Properties
Globularity: 0.0633039	Sterimol/B1: 3.53704	Sterimol/B2: 3.6303	Sterimol/B3: 3.66087
Sterimol/B4: 4.06812	Sterimol/L: 17.6404

Surface and Volume Properties
Accessible surface: 508.562	Positive charged surface: 263.533	Negative charged surface: 245.029	Volume: 258
Hydrophobic surface: 454.162	Hydrophilic surface: 54.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.