MMsINC Database Search


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MMsINC code: MMs00619704

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1cc(C(=O)N2CCCCC2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0451 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -2.96384	SlogP: 2.9747	Reactive groups: 0

Topological Properties
Globularity: 0.140366	Sterimol/B1: 2.5543	Sterimol/B2: 3.10614	Sterimol/B3: 4.25413
Sterimol/B4: 8.6047	Sterimol/L: 11.4965

Surface and Volume Properties
Accessible surface: 466.849	Positive charged surface: 306.272	Negative charged surface: 160.577	Volume: 237.125
Hydrophobic surface: 433.447	Hydrophilic surface: 33.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.