MMsINC Database Search


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MMsINC code: MMs02549617

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C(=O)C1Nc2c(CC1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H17NO2/c19-17(20-12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)18-16/h1-9,16,18H,10-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6285 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.74305	SlogP: 3.42307	Reactive groups: 0

Topological Properties
Globularity: 0.046012	Sterimol/B1: 2.85383	Sterimol/B2: 3.54659	Sterimol/B3: 4.19845
Sterimol/B4: 4.62193	Sterimol/L: 17.0936

Surface and Volume Properties
Accessible surface: 529.642	Positive charged surface: 320.131	Negative charged surface: 209.512	Volume: 269.25
Hydrophobic surface: 473.034	Hydrophilic surface: 56.608

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