MMsINC Database Search


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MMsINC code: MMs02980307

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)CC(O)C

InChI:

InChI=1/C13H16ClNO3/c1-9(16)8-12(17)13(18)15-7-6-10-2-4-11(14)5-3-10/h2-5,9,16H,6-8H2,1H3,(H,15,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0429 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -2.66471	SlogP: 1.33867	Reactive groups: 0

Topological Properties
Globularity: 0.0423803	Sterimol/B1: 2.70039	Sterimol/B2: 3.11717	Sterimol/B3: 3.90723
Sterimol/B4: 4.08483	Sterimol/L: 18.4927

Surface and Volume Properties
Accessible surface: 524.32	Positive charged surface: 299.622	Negative charged surface: 224.699	Volume: 252.875
Hydrophobic surface: 377.429	Hydrophilic surface: 146.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.