MMsINC Database Search


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MMsINC code: MMs01254346

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2cc(NC(=O)\C=C\c3cccc(OC)c3OC)ccc2OC1

InChI:

InChI=1/C18H17NO5/c1-21-15-5-3-4-12(18(15)22-2)6-9-17(20)19-13-7-8-14-16(10-13)24-11-23-14/h3-10H,11H2,1-2H3,(H,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.593 kcal/mol

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

Topological Properties
Globularity: 0.027371	Sterimol/B1: 2.90683	Sterimol/B2: 3.78061	Sterimol/B3: 4.48149
Sterimol/B4: 5.21284	Sterimol/L: 18.7806

Surface and Volume Properties
Accessible surface: 589.406	Positive charged surface: 405.629	Negative charged surface: 183.777	Volume: 304.25
Hydrophobic surface: 473.211	Hydrophilic surface: 116.195

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.