MMsINC Database Search


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MMsINC code: MMs00836537

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H17NO5/c1-21-11-8-9-13(15(10-11)22-2)16(19)18-14-7-5-4-6-12(14)17(20)23-3/h4-10H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.195 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.83736	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0352691	Sterimol/B1: 2.50169	Sterimol/B2: 2.99024	Sterimol/B3: 3.70918
Sterimol/B4: 8.39448	Sterimol/L: 15.1106

Surface and Volume Properties
Accessible surface: 567.693	Positive charged surface: 421.021	Negative charged surface: 146.672	Volume: 296.125
Hydrophobic surface: 499.455	Hydrophilic surface: 68.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.