MMsINC Database Search


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MMsINC code: MMs01391817

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C(=O)c1cccnc1OCC)c1ccc(cc1OC)C(OC)=O

InChI:

InChI=1/C17H17NO6/c1-4-23-15-12(6-5-9-18-15)17(20)24-13-8-7-11(16(19)22-3)10-14(13)21-2/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1634 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.36176	SlogP: 2.4947	Reactive groups: 0

Topological Properties
Globularity: 0.135221	Sterimol/B1: 2.18453	Sterimol/B2: 4.2239	Sterimol/B3: 5.32573
Sterimol/B4: 8.73732	Sterimol/L: 16.9469

Surface and Volume Properties
Accessible surface: 606.547	Positive charged surface: 455.245	Negative charged surface: 151.302	Volume: 306
Hydrophobic surface: 501.757	Hydrophilic surface: 104.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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.