MMsINC Database Search


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MMsINC code: MMs01493425

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NC(C(C)C)C

InChI:

InChI=1/C18H21NO3/c1-12(2)13(3)19-17(20)11-22-18(21)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,12-13H,11H2,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5301 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.87502	SlogP: 3.1573	Reactive groups: 0

Topological Properties
Globularity: 0.032695	Sterimol/B1: 2.30841	Sterimol/B2: 3.32648	Sterimol/B3: 5.19538
Sterimol/B4: 6.40663	Sterimol/L: 18.3215

Surface and Volume Properties
Accessible surface: 576.013	Positive charged surface: 348.995	Negative charged surface: 214.677	Volume: 304
Hydrophobic surface: 449.815	Hydrophilic surface: 126.198

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.