MMsINC Database Search


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MMsINC code: MMs00712051

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)C#CC1(O)CCCCC1

InChI:

InChI=1/C19H23NO3/c21-18(20-12-14-23-15-13-20)17-6-4-16(5-7-17)8-11-19(22)9-2-1-3-10-19/h4-7,22H,1-3,9-10,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2303 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.8869	SlogP: 2.20571	Reactive groups: 0

Topological Properties
Globularity: 0.0814088	Sterimol/B1: 2.71814	Sterimol/B2: 3.71671	Sterimol/B3: 4.99017
Sterimol/B4: 5.41204	Sterimol/L: 16.8017

Surface and Volume Properties
Accessible surface: 582.439	Positive charged surface: 419.372	Negative charged surface: 163.067	Volume: 314.5
Hydrophobic surface: 488.719	Hydrophilic surface: 93.72

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.