MMsINC Database Search


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MMsINC code: MMs00620785

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1cc(C(=O)N2CC(OC(C2)C)C)c(OC)cc1

InChI:

InChI=1/C14H18ClNO3/c1-9-7-16(8-10(2)19-9)14(17)12-6-11(15)4-5-13(12)18-3/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9762 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.15559	SlogP: 2.598	Reactive groups: 0

Topological Properties
Globularity: 0.161978	Sterimol/B1: 2.28525	Sterimol/B2: 5.01174	Sterimol/B3: 5.85069
Sterimol/B4: 6.17923	Sterimol/L: 13.0841

Surface and Volume Properties
Accessible surface: 497.173	Positive charged surface: 319.693	Negative charged surface: 177.48	Volume: 264.375
Hydrophobic surface: 414.865	Hydrophilic surface: 82.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.