MMsINC Database Search


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MMsINC code: MMs02631794

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)C1N(CCC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.356 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.03471	SlogP: 1.30467	Reactive groups: 0

Topological Properties
Globularity: 0.0969139	Sterimol/B1: 3.14356	Sterimol/B2: 3.69223	Sterimol/B3: 4.13032
Sterimol/B4: 4.65075	Sterimol/L: 13.36

Surface and Volume Properties
Accessible surface: 455.735	Positive charged surface: 294.493	Negative charged surface: 161.242	Volume: 225.125
Hydrophobic surface: 352.105	Hydrophilic surface: 103.63

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

MMs02631795
PUBCHEM-ZINC00076075