MMsINC Database Search


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MMsINC code: MMs00277545

Type: Neutral
Formula: C₁₃H₁₄ClNO₃

SMILES:

Clc1ccccc1\C=C\C(=O)NCC(OCC)=O

InChI:

InChI=1/C13H14ClNO3/c1-2-18-13(17)9-15-12(16)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0637 kcal/mol

Physical Properties
Molecular Weight: 267.712 g/mol	logS: -3.5065	SlogP: 2.0325	Reactive groups: 1

Topological Properties
Globularity: 0.00661781	Sterimol/B1: 2.37494	Sterimol/B2: 2.3775	Sterimol/B3: 4.20563
Sterimol/B4: 4.91321	Sterimol/L: 18.1005

Surface and Volume Properties
Accessible surface: 521.689	Positive charged surface: 284.232	Negative charged surface: 237.457	Volume: 250.375
Hydrophobic surface: 397.274	Hydrophilic surface: 124.415

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.