MMsINC Database Search


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MMsINC code: MMs02107341

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1c2c(nc(cc2)-c2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C18H17NO3/c1-20-13-6-4-12(5-7-13)15-9-8-14-16(21-2)10-11-17(22-3)18(14)19-15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.437 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.51974	SlogP: 3.9276	Reactive groups: 0

Topological Properties
Globularity: 0.00705286	Sterimol/B1: 2.37459	Sterimol/B2: 2.37879	Sterimol/B3: 4.79184
Sterimol/B4: 6.58298	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 554.794	Positive charged surface: 397.328	Negative charged surface: 145.251	Volume: 292.25
Hydrophobic surface: 514.729	Hydrophilic surface: 40.065

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.