MMsINC Database Search


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MMsINC code: MMs01579001

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H19NO3/c1-12-9-13(2)17(14(3)10-12)18(21)22-11-16(20)19-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6978 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.1848	SlogP: 3.40736	Reactive groups: 0

Topological Properties
Globularity: 0.0865496	Sterimol/B1: 2.4928	Sterimol/B2: 4.18088	Sterimol/B3: 5.11492
Sterimol/B4: 5.6288	Sterimol/L: 17.6223

Surface and Volume Properties
Accessible surface: 580.56	Positive charged surface: 341.12	Negative charged surface: 239.44	Volume: 297.75
Hydrophobic surface: 506.32	Hydrophilic surface: 74.24

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.