MMsINC Database Search


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MMsINC code: MMs01737489

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

o1cccc1CNC(=O)CC(C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H23NO3/c1-13(2)17(14-6-8-15(21-3)9-7-14)11-18(20)19-12-16-5-4-10-22-16/h4-10,13,17H,11-12H2,1-3H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0401 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.58991	SlogP: 4.0007	Reactive groups: 0

Topological Properties
Globularity: 0.100779	Sterimol/B1: 2.17055	Sterimol/B2: 2.63108	Sterimol/B3: 4.72556
Sterimol/B4: 10.5695	Sterimol/L: 15.0454

Surface and Volume Properties
Accessible surface: 585.276	Positive charged surface: 390.383	Negative charged surface: 194.893	Volume: 309.125
Hydrophobic surface: 484.642	Hydrophilic surface: 100.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.