MMsINC Database Search


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MMsINC code: MMs01454961

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1ccc(OCC)cc1

InChI:

InChI=1/C18H20ClNO3/c1-2-22-16-7-9-17(10-8-16)23-13-18(21)20-12-11-14-3-5-15(19)6-4-14/h3-10H,2,11-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3241 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.54908	SlogP: 3.47637	Reactive groups: 0

Topological Properties
Globularity: 0.0229189	Sterimol/B1: 2.52489	Sterimol/B2: 3.61853	Sterimol/B3: 3.61863
Sterimol/B4: 5.66213	Sterimol/L: 22.7177

Surface and Volume Properties
Accessible surface: 640.098	Positive charged surface: 368.948	Negative charged surface: 271.15	Volume: 320.75
Hydrophobic surface: 548.331	Hydrophilic surface: 91.767

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.