MMsINC Database Search


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MMsINC code: MMs00774978

Type: Neutral
Formula: C₁₈H₂₂ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OC)CNCC(O)c1ccccc1

InChI:

InChI=1/C18H22ClNO3/c1-3-23-17-10-13(9-15(19)18(17)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2823 kcal/mol

Physical Properties
Molecular Weight: 335.831 g/mol	logS: -3.853	SlogP: 3.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0270316	Sterimol/B1: 2.45696	Sterimol/B2: 3.25954	Sterimol/B3: 3.27413
Sterimol/B4: 9.44088	Sterimol/L: 18.4608

Surface and Volume Properties
Accessible surface: 628.164	Positive charged surface: 400.74	Negative charged surface: 227.424	Volume: 327.25
Hydrophobic surface: 537.955	Hydrophilic surface: 90.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00774979
CHEMBRIDGE-ZINC04657643