MMsINC Database Search


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MMsINC code: MMs00271908

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)CCCC

InChI:

InChI=1/C19H23NO2/c1-2-3-12-22-14-15(21)13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,21H,2-3,12-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3792 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.39977	SlogP: 4.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0488584	Sterimol/B1: 2.12955	Sterimol/B2: 4.59469	Sterimol/B3: 5.92798
Sterimol/B4: 5.98245	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 582.88	Positive charged surface: 381.812	Negative charged surface: 190.193	Volume: 313
Hydrophobic surface: 525.021	Hydrophilic surface: 57.859

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.