MMsINC Database Search


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MMsINC code: MMs00854021

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H23NO4/c1-17(2)12-18(8-9-22-17)14(10-15(20)23-18)16(21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.07586	SlogP: 2.4601	Reactive groups: 0

Topological Properties
Globularity: 0.146258	Sterimol/B1: 2.32645	Sterimol/B2: 2.52825	Sterimol/B3: 5.68365
Sterimol/B4: 7.96846	Sterimol/L: 14.1247

Surface and Volume Properties
Accessible surface: 547.523	Positive charged surface: 347.596	Negative charged surface: 199.926	Volume: 309.375
Hydrophobic surface: 421.719	Hydrophilic surface: 125.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.