MMsINC Database Search


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MMsINC code: MMs00657700

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

Oc1cc2c(n(C)c(-c3ccccc3)c2C(OCC)=O)cc1

InChI:

InChI=1/C18H17NO3/c1-3-22-18(21)16-14-11-13(20)9-10-15(14)19(2)17(16)12-7-5-4-6-8-12/h4-11,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4179 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.31096	SlogP: 4.0868	Reactive groups: 0

Topological Properties
Globularity: 0.0688083	Sterimol/B1: 2.3149	Sterimol/B2: 2.42469	Sterimol/B3: 4.55517
Sterimol/B4: 9.73326	Sterimol/L: 13.6526

Surface and Volume Properties
Accessible surface: 535.257	Positive charged surface: 321.846	Negative charged surface: 208.73	Volume: 289.75
Hydrophobic surface: 423.796	Hydrophilic surface: 111.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.