MMsINC Database Search


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MMsINC code: MMs00002305

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C(CC)C)c1)CC

InChI:

InChI=1/C15H19NO2/c1-4-10(3)11-6-7-13-12(8-11)9-14(16-13)15(17)18-5-2/h6-10,16H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6456 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.55622	SlogP: 3.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0376655	Sterimol/B1: 2.38493	Sterimol/B2: 3.62033	Sterimol/B3: 4.56759
Sterimol/B4: 4.85525	Sterimol/L: 17.3645

Surface and Volume Properties
Accessible surface: 516.999	Positive charged surface: 333.221	Negative charged surface: 177.514	Volume: 256.5
Hydrophobic surface: 381.801	Hydrophilic surface: 135.198

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.