MMsINC Database Search


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MMsINC code: MMs00854019

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7019 kcal/mol

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

Topological Properties
Globularity: 0.124227	Sterimol/B1: 2.22159	Sterimol/B2: 2.39144	Sterimol/B3: 5.5044
Sterimol/B4: 7.77747	Sterimol/L: 14.4951

Surface and Volume Properties
Accessible surface: 557.747	Positive charged surface: 356.68	Negative charged surface: 201.067	Volume: 309
Hydrophobic surface: 428.251	Hydrophilic surface: 129.496

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.