MMsINC Database Search


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MMsINC code: MMs01552828

Type: Neutral
Formula: C₁₈H₁₄ClNO₇

SMILES:

Clc1cc(C(OCC(=O)Nc2cc3OCOc3cc2C(=O)C)=O)c(O)cc1

InChI:

InChI=1/C18H14ClNO7/c1-9(21)11-5-15-16(27-8-26-15)6-13(11)20-17(23)7-25-18(24)12-4-10(19)2-3-14(12)22/h2-6,22H,7-8H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.686 kcal/mol

Physical Properties
Molecular Weight: 391.763 g/mol	logS: -4.40275	SlogP: 2.7724	Reactive groups: 0

Topological Properties
Globularity: 0.0261209	Sterimol/B1: 2.54019	Sterimol/B2: 2.64877	Sterimol/B3: 4.15408
Sterimol/B4: 8.68919	Sterimol/L: 17.2187

Surface and Volume Properties
Accessible surface: 619.182	Positive charged surface: 352.044	Negative charged surface: 267.138	Volume: 325.375
Hydrophobic surface: 423.215	Hydrophilic surface: 195.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.