MMsINC Database Search


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MMsINC code: MMs01696980

Type: Neutral
Formula: C₁₇H₂₆ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCCC(C)C)C(=O)NC(CC)C

InChI:

InChI=1/C17H26ClNO3/c1-6-12(4)19-17(20)13-9-14(18)16(15(10-13)21-5)22-8-7-11(2)3/h9-12H,6-8H2,1-5H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.862 kcal/mol

Physical Properties
Molecular Weight: 327.852 g/mol	logS: -4.78167	SlogP: 4.3018	Reactive groups: 0

Topological Properties
Globularity: 0.0590134	Sterimol/B1: 1.969	Sterimol/B2: 3.55801	Sterimol/B3: 5.49002
Sterimol/B4: 7.04317	Sterimol/L: 17.8388

Surface and Volume Properties
Accessible surface: 623.447	Positive charged surface: 419.789	Negative charged surface: 203.658	Volume: 329
Hydrophobic surface: 499.226	Hydrophilic surface: 124.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.