MMsINC Database Search


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MMsINC code: MMs01711665

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccccc1OCCOC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C17H18ClNO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)23-9-8-22-14-7-5-4-6-13(14)18/h4-7,19H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0199 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -3.72789	SlogP: 3.72334	Reactive groups: 0

Topological Properties
Globularity: 0.0529651	Sterimol/B1: 2.33149	Sterimol/B2: 3.66759	Sterimol/B3: 4.18492
Sterimol/B4: 6.97379	Sterimol/L: 17.6429

Surface and Volume Properties
Accessible surface: 610.411	Positive charged surface: 343.411	Negative charged surface: 267	Volume: 310.375
Hydrophobic surface: 511.32	Hydrophilic surface: 99.091

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.