MMsINC Database Search


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MMsINC code: MMs01389641

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C(=O)CNC(=O)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C15H15NO3/c1-19-15(18)10-16-14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4642 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.87853	SlogP: 1.67147	Reactive groups: 1

Topological Properties
Globularity: 0.0464085	Sterimol/B1: 2.62731	Sterimol/B2: 3.63382	Sterimol/B3: 4.57562
Sterimol/B4: 5.27832	Sterimol/L: 15.9557

Surface and Volume Properties
Accessible surface: 493.784	Positive charged surface: 322.472	Negative charged surface: 164.059	Volume: 251.25
Hydrophobic surface: 406.082	Hydrophilic surface: 87.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.