MMsINC Database Search


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MMsINC code: MMs03160228

Type: Neutral
Formula: C₁₅H₂₀ClNO₃

SMILES:

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

InChI:

InChI=1/C15H20ClNO3/c1-15(2,10-14(19)20)9-13(18)17-8-7-11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6385 kcal/mol

Physical Properties
Molecular Weight: 297.782 g/mol	logS: -3.31866	SlogP: 2.88967	Reactive groups: 0

Topological Properties
Globularity: 0.0606337	Sterimol/B1: 2.37114	Sterimol/B2: 2.85623	Sterimol/B3: 4.24122
Sterimol/B4: 4.87802	Sterimol/L: 19.0748

Surface and Volume Properties
Accessible surface: 544.951	Positive charged surface: 314.32	Negative charged surface: 230.63	Volume: 280.875
Hydrophobic surface: 400.27	Hydrophilic surface: 144.681

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03160229
PUBCHEM-ZINC04700724