MMsINC Database Search


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MMsINC code: MMs03150866

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

Clc1ccccc1CNC(C(C)C)CC(O)=O

InChI:

InChI=1/C13H18ClNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4445 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -2.46818	SlogP: 3.1953	Reactive groups: 0

Topological Properties
Globularity: 0.10107	Sterimol/B1: 2.05496	Sterimol/B2: 2.50423	Sterimol/B3: 4.65296
Sterimol/B4: 7.37199	Sterimol/L: 12.8506

Surface and Volume Properties
Accessible surface: 467.071	Positive charged surface: 274.576	Negative charged surface: 192.494	Volume: 246.125
Hydrophobic surface: 339.349	Hydrophilic surface: 127.722

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.