MMsINC Database Search


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MMsINC code: MMs02176570

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1cc(ccc1O)Cc1nccc2c1cc(O)c(OC)c2

InChI:

InChI=1/C18H17NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-6,8-10,20-21H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.729 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.33733	SlogP: 3.25397	Reactive groups: 0

Topological Properties
Globularity: 0.092213	Sterimol/B1: 3.23568	Sterimol/B2: 4.11371	Sterimol/B3: 4.37164
Sterimol/B4: 6.28194	Sterimol/L: 15.9162

Surface and Volume Properties
Accessible surface: 551.223	Positive charged surface: 406.66	Negative charged surface: 135.164	Volume: 291.25
Hydrophobic surface: 429.633	Hydrophilic surface: 121.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.