MMsINC Database Search


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MMsINC code: MMs01585546

Type: Neutral
Formula: C₁₇H₁₄ClNO₆

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C17H14ClNO6/c18-10-1-3-12(13(20)7-10)17(22)25-9-16(21)19-11-2-4-14-15(8-11)24-6-5-23-14/h1-4,7-8,20H,5-6,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.477 kcal/mol

Physical Properties
Molecular Weight: 363.753 g/mol	logS: -4.38498	SlogP: 2.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0179743	Sterimol/B1: 2.14969	Sterimol/B2: 3.97821	Sterimol/B3: 4.25441
Sterimol/B4: 4.59377	Sterimol/L: 19.8792

Surface and Volume Properties
Accessible surface: 604.155	Positive charged surface: 362.037	Negative charged surface: 242.117	Volume: 305.5
Hydrophobic surface: 462.335	Hydrophilic surface: 141.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.