MMsINC Database Search


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MMsINC code: MMs02673183

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(ccc1OC(C)C)CNc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H20ClNO3/c1-12(2)23-17-9-4-13(10-16(17)19)11-20-15-7-5-14(6-8-15)18(21)22-3/h4-10,12,20H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.793 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.77006	SlogP: 4.7923	Reactive groups: 0

Topological Properties
Globularity: 0.034369	Sterimol/B1: 2.94317	Sterimol/B2: 3.67482	Sterimol/B3: 4.06865
Sterimol/B4: 5.13617	Sterimol/L: 20.2437

Surface and Volume Properties
Accessible surface: 622.566	Positive charged surface: 385.239	Negative charged surface: 237.328	Volume: 320.125
Hydrophobic surface: 519.578	Hydrophilic surface: 102.988

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.