MMsINC Database Search


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MMsINC code: MMs01546791

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccccc1C(OC(=O)c1[nH]c(C)c(C(=O)C)c1C)C

InChI:

InChI=1/C17H18ClNO3/c1-9-15(11(3)20)10(2)19-16(9)17(21)22-12(4)13-7-5-6-8-14(13)18/h5-8,12,19H,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1984 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -3.97828	SlogP: 4.50104	Reactive groups: 0

Topological Properties
Globularity: 0.0708301	Sterimol/B1: 2.06952	Sterimol/B2: 3.11447	Sterimol/B3: 4.23864
Sterimol/B4: 7.06856	Sterimol/L: 15.8635

Surface and Volume Properties
Accessible surface: 566.912	Positive charged surface: 295.224	Negative charged surface: 271.688	Volume: 303.625
Hydrophobic surface: 460.623	Hydrophilic surface: 106.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.