MMsINC Database Search


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MMsINC code: MMs00845922

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1c2c(cc1C(=O)NCCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H17NO3/c1-21-15-8-6-13(7-9-15)10-11-19-18(20)17-12-14-4-2-3-5-16(14)22-17/h2-9,12H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.609 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.00901	SlogP: 3.41387	Reactive groups: 0

Topological Properties
Globularity: 0.0324427	Sterimol/B1: 2.70169	Sterimol/B2: 3.5612	Sterimol/B3: 4.56308
Sterimol/B4: 4.67677	Sterimol/L: 20.3748

Surface and Volume Properties
Accessible surface: 578.508	Positive charged surface: 364.772	Negative charged surface: 207.197	Volume: 291.25
Hydrophobic surface: 507.617	Hydrophilic surface: 70.891

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.