MMsINC Database Search


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MMsINC code: MMs00738682

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)CCNC(C(OCC)=O)CO

InChI:

InChI=1/C14H18ClNO4/c1-2-20-14(19)12(9-17)16-8-7-13(18)10-3-5-11(15)6-4-10/h3-6,12,16-17H,2,7-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5627 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -2.60578	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0465105	Sterimol/B1: 2.47493	Sterimol/B2: 3.34963	Sterimol/B3: 4.29131
Sterimol/B4: 4.93103	Sterimol/L: 19.4939

Surface and Volume Properties
Accessible surface: 563.086	Positive charged surface: 343.755	Negative charged surface: 219.332	Volume: 276.25
Hydrophobic surface: 415.277	Hydrophilic surface: 147.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.