MMsINC Database Search


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MMsINC code: MMs03695372

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

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

InChI:

InChI=1/C13H16ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7142 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -4.09366	SlogP: 4.619	Reactive groups: 0

Topological Properties
Globularity: 0.185097	Sterimol/B1: 2.88265	Sterimol/B2: 4.44812	Sterimol/B3: 5.13581
Sterimol/B4: 5.91654	Sterimol/L: 12.2506

Surface and Volume Properties
Accessible surface: 445.987	Positive charged surface: 244.602	Negative charged surface: 201.385	Volume: 234.25
Hydrophobic surface: 330.531	Hydrophilic surface: 115.456

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.