MMsINC Database Search


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MMsINC code: MMs03068616

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1ccccc1CN1CCCC1C(O)=O

InChI:

InChI=1/C12H14ClNO2/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(14)12(15)16/h1-2,4-5,11H,3,6-8H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8421 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.53884	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.116223	Sterimol/B1: 2.90975	Sterimol/B2: 3.48904	Sterimol/B3: 3.66448
Sterimol/B4: 5.4554	Sterimol/L: 12.392

Surface and Volume Properties
Accessible surface: 425.848	Positive charged surface: 263.252	Negative charged surface: 162.595	Volume: 222.875
Hydrophobic surface: 343.81	Hydrophilic surface: 82.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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.