MMsINC Database Search


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MMsINC code: MMs01381055

Type: Neutral
Formula: C₁₂H₁₂ClNO₃

SMILES:

Clc1ncccc1C(OC1CCCCC1=O)=O

InChI:

InChI=1/C12H12ClNO3/c13-11-8(4-3-7-14-11)12(16)17-10-6-2-1-5-9(10)15/h3-4,7,10H,1-2,5-6H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8698 kcal/mol

Physical Properties
Molecular Weight: 253.685 g/mol	logS: -2.52144	SlogP: 2.4035	Reactive groups: 0

Topological Properties
Globularity: 0.074408	Sterimol/B1: 2.44148	Sterimol/B2: 3.05709	Sterimol/B3: 3.66995
Sterimol/B4: 6.05072	Sterimol/L: 14.3037

Surface and Volume Properties
Accessible surface: 453.379	Positive charged surface: 266.769	Negative charged surface: 186.61	Volume: 224.125
Hydrophobic surface: 375.371	Hydrophilic surface: 78.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.