MMsINC Database Search


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MMsINC code: MMs01971280

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1cc2N(CCC(=O)NCCc3ccccc3)C(Oc2cc1)=O

InChI:

InChI=1/C18H17ClN2O3/c19-14-6-7-16-15(12-14)21(18(23)24-16)11-9-17(22)20-10-8-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3367 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.67452	SlogP: 3.40777	Reactive groups: 0

Topological Properties
Globularity: 0.0266577	Sterimol/B1: 2.87616	Sterimol/B2: 3.68959	Sterimol/B3: 5.3795
Sterimol/B4: 5.55833	Sterimol/L: 19.0915

Surface and Volume Properties
Accessible surface: 606.323	Positive charged surface: 323.535	Negative charged surface: 282.788	Volume: 314.875
Hydrophobic surface: 492.341	Hydrophilic surface: 113.982

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.