MMsINC Database Search


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MMsINC code: MMs01398258

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccccc1COC(=O)c1[nH]c(C)c(C(OCC)=O)c1C

InChI:

InChI=1/C17H18ClNO4/c1-4-22-16(20)14-10(2)15(19-11(14)3)17(21)23-9-12-7-5-6-8-13(12)18/h5-8,19H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5778 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.04774	SlogP: 4.08504	Reactive groups: 0

Topological Properties
Globularity: 0.0305309	Sterimol/B1: 2.05118	Sterimol/B2: 4.65263	Sterimol/B3: 4.97113
Sterimol/B4: 5.06195	Sterimol/L: 18.7855

Surface and Volume Properties
Accessible surface: 607.878	Positive charged surface: 332	Negative charged surface: 275.877	Volume: 311.75
Hydrophobic surface: 490.555	Hydrophilic surface: 117.323

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.