MMsINC Database Search


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MMsINC code: MMs00740257

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccccc1C(=O)NCCOc1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NO3/c1-13-8-9-15(12-14(13)2)22-11-10-19-18(20)16-6-4-5-7-17(16)21-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9533 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.37395	SlogP: 3.12084	Reactive groups: 0

Topological Properties
Globularity: 0.0467158	Sterimol/B1: 2.69847	Sterimol/B2: 4.35152	Sterimol/B3: 4.50656
Sterimol/B4: 5.00383	Sterimol/L: 17.7029

Surface and Volume Properties
Accessible surface: 590.39	Positive charged surface: 396.951	Negative charged surface: 193.439	Volume: 304.375
Hydrophobic surface: 546.433	Hydrophilic surface: 43.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.