MMsINC Database Search


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MMsINC code: MMs02231627

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

ClC=1C(OC(=CC=1N1CCCCC1)c1ccccc1)=O

InChI:

InChI=1/C16H16ClNO2/c17-15-13(18-9-5-2-6-10-18)11-14(20-16(15)19)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9486 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.86127	SlogP: 3.6295	Reactive groups: 0

Topological Properties
Globularity: 0.0695725	Sterimol/B1: 3.16138	Sterimol/B2: 3.37867	Sterimol/B3: 3.6916
Sterimol/B4: 7.49329	Sterimol/L: 13.9931

Surface and Volume Properties
Accessible surface: 499.748	Positive charged surface: 293.66	Negative charged surface: 206.087	Volume: 272.5
Hydrophobic surface: 435.647	Hydrophilic surface: 64.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.