MMsINC Database Search


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MMsINC code: MMs03695824

Type: Neutral
Formula: C₁₄H₁₆ClNO₂

SMILES:

Clc1cc2c(NC(OC2(CCC)C2CC2)=O)cc1

InChI:

InChI=1/C14H16ClNO2/c1-2-7-14(9-3-4-9)11-8-10(15)5-6-12(11)16-13(17)18-14/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5814 kcal/mol

Physical Properties
Molecular Weight: 265.74 g/mol	logS: -4.19339	SlogP: 4.619	Reactive groups: 0

Topological Properties
Globularity: 0.415411	Sterimol/B1: 2.3337	Sterimol/B2: 3.1839	Sterimol/B3: 5.97592
Sterimol/B4: 8.21516	Sterimol/L: 11.162

Surface and Volume Properties
Accessible surface: 461.103	Positive charged surface: 248.231	Negative charged surface: 212.872	Volume: 247.75
Hydrophobic surface: 332.944	Hydrophilic surface: 128.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.