MMsINC Database Search


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MMsINC code: MMs00846712

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C13H16ClNO2/c1-9-7-15(8-10(2)17-9)13(16)11-4-3-5-12(14)6-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8208 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.10521	SlogP: 2.5894	Reactive groups: 0

Topological Properties
Globularity: 0.101047	Sterimol/B1: 3.17247	Sterimol/B2: 3.46445	Sterimol/B3: 3.7276
Sterimol/B4: 5.8029	Sterimol/L: 13.3732

Surface and Volume Properties
Accessible surface: 472.353	Positive charged surface: 269.549	Negative charged surface: 202.804	Volume: 237.625
Hydrophobic surface: 386.148	Hydrophilic surface: 86.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.