MMsINC Database Search


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MMsINC code: MMs01259577

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C16H16ClNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-5-4-6-13(17)7-12/h4-7,18H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8851 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -3.65107	SlogP: 4.11094	Reactive groups: 0

Topological Properties
Globularity: 0.0674365	Sterimol/B1: 2.06145	Sterimol/B2: 4.11382	Sterimol/B3: 4.22564
Sterimol/B4: 7.25222	Sterimol/L: 16.1105

Surface and Volume Properties
Accessible surface: 564.931	Positive charged surface: 291.549	Negative charged surface: 273.382	Volume: 284.625
Hydrophobic surface: 461.503	Hydrophilic surface: 103.428

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.