MMsINC Database Search


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MMsINC code: MMs02667207

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc(ccc1)CCNC(=O)Cc1ccccc1

InChI:

InChI=1/C16H16ClNO/c17-15-8-4-7-14(11-15)9-10-18-16(19)12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5746 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.15614	SlogP: 3.24134	Reactive groups: 0

Topological Properties
Globularity: 0.0681556	Sterimol/B1: 2.13665	Sterimol/B2: 3.80609	Sterimol/B3: 4.64797
Sterimol/B4: 4.74903	Sterimol/L: 16.6095

Surface and Volume Properties
Accessible surface: 539.811	Positive charged surface: 292.113	Negative charged surface: 247.698	Volume: 271
Hydrophobic surface: 495.625	Hydrophilic surface: 44.186

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