MMsINC Database Search


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MMsINC code: MMs02763454

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O1CCCC1Cn1c(ccc1CCC(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C19H23NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h4-8,10,17H,2-3,9,11-13H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5577 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.35194	SlogP: 3.92609	Reactive groups: 0

Topological Properties
Globularity: 0.0937167	Sterimol/B1: 3.05991	Sterimol/B2: 4.41434	Sterimol/B3: 4.82614
Sterimol/B4: 6.20602	Sterimol/L: 16.195

Surface and Volume Properties
Accessible surface: 575.262	Positive charged surface: 379.772	Negative charged surface: 195.49	Volume: 316.5
Hydrophobic surface: 467.88	Hydrophilic surface: 107.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02763455
PUBCHEM-ZINC01066796