MMsINC Database Search


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MMsINC code: MMs02617030

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)CC1(NCCC1)C(O)=O

InChI:

InChI=1/C12H14ClNO2/c13-10-4-1-3-9(7-10)8-12(11(15)16)5-2-6-14-12/h1,3-4,7,14H,2,5-6,8H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4936 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.46936	SlogP: 2.08927	Reactive groups: 0

Topological Properties
Globularity: 0.168155	Sterimol/B1: 2.48847	Sterimol/B2: 3.34737	Sterimol/B3: 3.60533
Sterimol/B4: 6.12307	Sterimol/L: 12.364

Surface and Volume Properties
Accessible surface: 423.85	Positive charged surface: 238.673	Negative charged surface: 185.177	Volume: 221.375
Hydrophobic surface: 350.09	Hydrophilic surface: 73.76

Pharmacophoric Properties
Hydrogen bond donors: 3	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.