MMsINC Database Search


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MMsINC code: MMs02344740

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(=O)C(C)(C)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H19NO2/c1-18(2,3)17(20)21-12-19-15-10-6-4-8-13(15)14-9-5-7-11-16(14)19/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8603 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.14181	SlogP: 4.6077	Reactive groups: 0

Topological Properties
Globularity: 0.0928888	Sterimol/B1: 3.23059	Sterimol/B2: 3.81776	Sterimol/B3: 5.96212
Sterimol/B4: 5.9709	Sterimol/L: 13.653

Surface and Volume Properties
Accessible surface: 536.255	Positive charged surface: 305.08	Negative charged surface: 219.93	Volume: 287
Hydrophobic surface: 453.873	Hydrophilic surface: 82.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.