MMsINC Database Search


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MMsINC code: MMs00109141

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O1c2c(cc3OCCN4CCCc2c34)C(=CC1=O)C

InChI:

InChI=1/C15H15NO3/c1-9-7-13(17)19-15-10-3-2-4-16-5-6-18-12(14(10)16)8-11(9)15/h7-8H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.942 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.61367	SlogP: 2.15387	Reactive groups: 0

Topological Properties
Globularity: 0.0533389	Sterimol/B1: 2.84478	Sterimol/B2: 3.21325	Sterimol/B3: 3.27889
Sterimol/B4: 6.49377	Sterimol/L: 12.1236

Surface and Volume Properties
Accessible surface: 445.812	Positive charged surface: 317.46	Negative charged surface: 128.353	Volume: 239.625
Hydrophobic surface: 358.463	Hydrophilic surface: 87.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.