MMsINC Database Search


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MMsINC code: MMs00634275

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCC)C(=O)N

InChI:

InChI=1/C11H14ClNO3/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6997 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -3.12647	SlogP: 2.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0400808	Sterimol/B1: 2.52539	Sterimol/B2: 2.65733	Sterimol/B3: 2.7228
Sterimol/B4: 9.17084	Sterimol/L: 12.7608

Surface and Volume Properties
Accessible surface: 461.14	Positive charged surface: 282.974	Negative charged surface: 178.167	Volume: 223
Hydrophobic surface: 301.744	Hydrophilic surface: 159.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.