MMsINC Database Search


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MMsINC code: MMs01742008

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2c(NC1c1ccc(OC)c(OC)c1C(OC)=O)cccc2

InChI:

InChI=1/C17H17NO5/c1-20-13-9-8-10(14(15(13)21-2)17(19)22-3)16-18-11-6-4-5-7-12(11)23-16/h4-9,16,18H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.634 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.51168	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.0862111	Sterimol/B1: 1.969	Sterimol/B2: 3.43345	Sterimol/B3: 4.00644
Sterimol/B4: 9.99287	Sterimol/L: 14.6503

Surface and Volume Properties
Accessible surface: 556.985	Positive charged surface: 406.224	Negative charged surface: 150.761	Volume: 292.875
Hydrophobic surface: 484.862	Hydrophilic surface: 72.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.