MMsINC Database Search


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MMsINC code: MMs01584074

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NCCC)=O

InChI:

InChI=1/C12H15NO4/c1-2-6-13-11(15)8-17-12(16)9-4-3-5-10(14)7-9/h3-5,7,14H,2,6,8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2028 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.10621	SlogP: 1.0752	Reactive groups: 0

Topological Properties
Globularity: 0.0106574	Sterimol/B1: 2.3894	Sterimol/B2: 2.48753	Sterimol/B3: 3.82567
Sterimol/B4: 4.45464	Sterimol/L: 17.5057

Surface and Volume Properties
Accessible surface: 489.233	Positive charged surface: 318.511	Negative charged surface: 170.722	Volume: 227.5
Hydrophobic surface: 325.478	Hydrophilic surface: 163.755

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