MMsINC Database Search


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MMsINC code: MMs03290067

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)Cc1cnc2c(cccc2)c1O

InChI:

InChI=1/C18H17NO3/c1-21-16-8-7-12(10-17(16)22-2)9-13-11-19-15-6-4-3-5-14(15)18(13)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1903 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.51516	SlogP: 3.54837	Reactive groups: 0

Topological Properties
Globularity: 0.143823	Sterimol/B1: 2.14411	Sterimol/B2: 3.03835	Sterimol/B3: 5.8933
Sterimol/B4: 6.98423	Sterimol/L: 15.1894

Surface and Volume Properties
Accessible surface: 538.997	Positive charged surface: 391.597	Negative charged surface: 141.699	Volume: 288.875
Hydrophobic surface: 475.304	Hydrophilic surface: 63.693

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.