MMsINC Database Search


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MMsINC code: MMs01481126

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NCC(C)C

InChI:

InChI=1/C18H21NO3/c1-13(2)11-19-17(20)12-22-18(21)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13H,10-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3075 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.60928	SlogP: 2.69767	Reactive groups: 1

Topological Properties
Globularity: 0.0418755	Sterimol/B1: 2.22854	Sterimol/B2: 3.98585	Sterimol/B3: 4.88276
Sterimol/B4: 5.89163	Sterimol/L: 18.2248

Surface and Volume Properties
Accessible surface: 587.562	Positive charged surface: 376.421	Negative charged surface: 203.976	Volume: 304
Hydrophobic surface: 465.876	Hydrophilic surface: 121.686

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.