MMsINC Database Search


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MMsINC code: MMs01482541

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(cc1OC)C

InChI:

InChI=1/C17H18ClNO3/c1-12-3-8-15(16(9-12)21-2)22-11-17(20)19-10-13-4-6-14(18)7-5-13/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0338 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.63432	SlogP: 3.61862	Reactive groups: 0

Topological Properties
Globularity: 0.0333255	Sterimol/B1: 2.47129	Sterimol/B2: 3.61608	Sterimol/B3: 3.62053
Sterimol/B4: 7.4222	Sterimol/L: 19.0135

Surface and Volume Properties
Accessible surface: 600.167	Positive charged surface: 358.583	Negative charged surface: 241.584	Volume: 304.625
Hydrophobic surface: 528.166	Hydrophilic surface: 72.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.