MMsINC Database Search


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MMsINC code: MMs01286752

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2cc(NC(=O)\C=C\c3cc(OC)ccc3OC)ccc2OC1

InChI:

InChI=1/C18H17NO5/c1-21-14-5-7-15(22-2)12(9-14)3-8-18(20)19-13-4-6-16-17(10-13)24-11-23-16/h3-10H,11H2,1-2H3,(H,19,20)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.638 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.91655	SlogP: 3.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0185807	Sterimol/B1: 2.54373	Sterimol/B2: 2.835	Sterimol/B3: 3.4718
Sterimol/B4: 8.82362	Sterimol/L: 17.7476

Surface and Volume Properties
Accessible surface: 591.122	Positive charged surface: 409.158	Negative charged surface: 181.964	Volume: 306.375
Hydrophobic surface: 475.932	Hydrophilic surface: 115.19

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.