MMsINC Database Search


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MMsINC code: MMs02858170

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)C(N)Cc1ccc(O)cc1)C1CCCCC1

InChI:

InChI=1/C15H21NO3/c16-14(10-11-6-8-12(17)9-7-11)15(18)19-13-4-2-1-3-5-13/h6-9,13-14,17H,1-5,10,16H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3974 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.62863	SlogP: 2.13787	Reactive groups: 0

Topological Properties
Globularity: 0.0481548	Sterimol/B1: 2.55194	Sterimol/B2: 3.41567	Sterimol/B3: 4.06914
Sterimol/B4: 4.64968	Sterimol/L: 16.9749

Surface and Volume Properties
Accessible surface: 517.011	Positive charged surface: 357.414	Negative charged surface: 159.597	Volume: 265.375
Hydrophobic surface: 394.015	Hydrophilic surface: 122.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.