MMsINC Database Search


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MMsINC code: MMs02664603

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)C1CCc2[nH]c3c(c2C1C)cccc3)CC

InChI:

InChI=1/C16H19NO2/c1-3-19-16(18)11-8-9-14-15(10(11)2)12-6-4-5-7-13(12)17-14/h4-7,10-11,17H,3,8-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6572 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.25545	SlogP: 3.39687	Reactive groups: 0

Topological Properties
Globularity: 0.0755912	Sterimol/B1: 2.46003	Sterimol/B2: 3.46894	Sterimol/B3: 4.72252
Sterimol/B4: 6.41565	Sterimol/L: 15.3944

Surface and Volume Properties
Accessible surface: 497.443	Positive charged surface: 336.881	Negative charged surface: 155.361	Volume: 259.75
Hydrophobic surface: 400.605	Hydrophilic surface: 96.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.