MMsINC Database Search


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MMsINC code: MMs01458588

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc3OCCOc3cc2)ccc1OC

InChI:

InChI=1/C18H16ClNO6/c1-23-14-5-3-12(9-13(14)19)20-17(21)10-26-18(22)11-2-4-15-16(8-11)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.364 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.79731	SlogP: 2.9153	Reactive groups: 0

Topological Properties
Globularity: 0.0130111	Sterimol/B1: 2.08765	Sterimol/B2: 2.72861	Sterimol/B3: 3.6714
Sterimol/B4: 6.69791	Sterimol/L: 20.3988

Surface and Volume Properties
Accessible surface: 631.186	Positive charged surface: 405.799	Negative charged surface: 225.387	Volume: 326.125
Hydrophobic surface: 520.959	Hydrophilic surface: 110.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.