MMsINC Database Search


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MMsINC code: MMs01275493

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(C)c(OCC(=O)NCc2cc(OC)ccc2)cc1

InChI:

InChI=1/C17H18ClNO3/c1-12-8-14(18)6-7-16(12)22-11-17(20)19-10-13-4-3-5-15(9-13)21-2/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)=70.7617 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.32087	SlogP: 3.61862	Reactive groups: 0

Topological Properties
Globularity: 0.0460181	Sterimol/B1: 2.13291	Sterimol/B2: 2.92805	Sterimol/B3: 4.92184
Sterimol/B4: 6.63328	Sterimol/L: 18.886

Surface and Volume Properties
Accessible surface: 596.633	Positive charged surface: 358.713	Negative charged surface: 237.92	Volume: 302
Hydrophobic surface: 528.753	Hydrophilic surface: 67.88

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.