MMsINC Database Search


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MMsINC code: MMs03287281

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(OCC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7508 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -3.13434	SlogP: 3.26467	Reactive groups: 0

Topological Properties
Globularity: 0.0415557	Sterimol/B1: 2.26077	Sterimol/B2: 3.05971	Sterimol/B3: 3.64265
Sterimol/B4: 4.87761	Sterimol/L: 18.2734

Surface and Volume Properties
Accessible surface: 529.052	Positive charged surface: 319.146	Negative charged surface: 209.906	Volume: 251.875
Hydrophobic surface: 423.638	Hydrophilic surface: 105.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.