MMsINC Database Search


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MMsINC code: MMs01474906

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1cc(Cl)ccc1OC

InChI:

InChI=1/C17H15Cl2NO4/c1-23-15-7-6-12(18)8-13(15)17(22)24-10-16(21)20-9-11-4-2-3-5-14(11)19/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1688 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.22604	SlogP: 3.7416	Reactive groups: 0

Topological Properties
Globularity: 0.0301401	Sterimol/B1: 2.55283	Sterimol/B2: 3.3473	Sterimol/B3: 4.85835
Sterimol/B4: 8.60125	Sterimol/L: 18.2971

Surface and Volume Properties
Accessible surface: 624.019	Positive charged surface: 334.712	Negative charged surface: 289.307	Volume: 317.625
Hydrophobic surface: 535.03	Hydrophilic surface: 88.989

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.