MMsINC Database Search


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MMsINC code: MMs01225602

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2cc(NC(=O)\C=C\c3ccc(OC)cc3OC)ccc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.734 kcal/mol

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

Topological Properties
Globularity: 0.0178511	Sterimol/B1: 2.18305	Sterimol/B2: 2.8477	Sterimol/B3: 3.42174
Sterimol/B4: 7.99398	Sterimol/L: 18.9877

Surface and Volume Properties
Accessible surface: 591.886	Positive charged surface: 412.708	Negative charged surface: 179.178	Volume: 305.75
Hydrophobic surface: 477.185	Hydrophilic surface: 114.701

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.