MMsINC Database Search


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MMsINC code: MMs02620153

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C(O)CC)C

InChI:

InChI=1/C17H19NO2/c1-3-16(19)17(20-2)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4-11,16-17,19H,3H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5477 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.76528	SlogP: 3.8059	Reactive groups: 0

Topological Properties
Globularity: 0.191726	Sterimol/B1: 2.20697	Sterimol/B2: 5.4901	Sterimol/B3: 6.29314
Sterimol/B4: 6.50271	Sterimol/L: 12.8134

Surface and Volume Properties
Accessible surface: 508.073	Positive charged surface: 315.031	Negative charged surface: 181.125	Volume: 276.125
Hydrophobic surface: 463.728	Hydrophilic surface: 44.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.