MMsINC Database Search


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MMsINC code: MMs02960009

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)CCNCCC(=O)c1ccccc1

InChI:

InChI=1/C12H15NO3/c14-11(10-4-2-1-3-5-10)6-8-13-9-7-12(15)16/h1-5,13H,6-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3206 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.21641	SlogP: 1.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0132678	Sterimol/B1: 2.39689	Sterimol/B2: 2.4172	Sterimol/B3: 3.44863
Sterimol/B4: 4.37478	Sterimol/L: 17.1183

Surface and Volume Properties
Accessible surface: 470.811	Positive charged surface: 295.409	Negative charged surface: 175.402	Volume: 219.75
Hydrophobic surface: 319.381	Hydrophilic surface: 151.43

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.