MMsINC Database Search


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MMsINC code: MMs00059631

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

o1cccc1CNC(=O)COc1cc(ccc1C(C)(C)C)C

InChI:

InChI=1/C18H23NO3/c1-13-7-8-15(18(2,3)4)16(10-13)22-12-17(20)19-11-14-6-5-9-21-14/h5-10H,11-12H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3494 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -5.30735	SlogP: 3.84712	Reactive groups: 0

Topological Properties
Globularity: 0.0485573	Sterimol/B1: 1.969	Sterimol/B2: 3.60155	Sterimol/B3: 3.64653
Sterimol/B4: 8.90721	Sterimol/L: 16.1952

Surface and Volume Properties
Accessible surface: 584.565	Positive charged surface: 360.359	Negative charged surface: 224.206	Volume: 312.875
Hydrophobic surface: 471.529	Hydrophilic surface: 113.036

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.