MMsINC Database Search


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MMsINC code: MMs00591598

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(OC)c(NC(OCC)=O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1902 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.93614	SlogP: 3.22542	Reactive groups: 0

Topological Properties
Globularity: 0.0289732	Sterimol/B1: 2.55944	Sterimol/B2: 2.81442	Sterimol/B3: 5.46586
Sterimol/B4: 5.48506	Sterimol/L: 14.5544

Surface and Volume Properties
Accessible surface: 476.454	Positive charged surface: 316.175	Negative charged surface: 160.278	Volume: 224
Hydrophobic surface: 390.491	Hydrophilic surface: 85.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.