MMsINC Database Search


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MMsINC code: MMs01719415

Type: Neutral
Formula: C₁₆H₁₈ClNO₃

SMILES:

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

InChI:

InChI=1/C16H18ClNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-5-4-6-13(17)7-12/h4-7,11,18-19H,8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3177 kcal/mol

Physical Properties
Molecular Weight: 307.777 g/mol	logS: -3.43703	SlogP: 4.05714	Reactive groups: 0

Topological Properties
Globularity: 0.0673462	Sterimol/B1: 2.12374	Sterimol/B2: 3.462	Sterimol/B3: 4.91757
Sterimol/B4: 7.23029	Sterimol/L: 16.3094

Surface and Volume Properties
Accessible surface: 553.949	Positive charged surface: 298.457	Negative charged surface: 255.493	Volume: 288.25
Hydrophobic surface: 428.997	Hydrophilic surface: 124.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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.