MMsINC Database Search


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MMsINC code: MMs00535159

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CC)c1ccccc1C(=O)NCCC(OCC)=O

InChI:

InChI=1/C14H19NO4/c1-3-18-12-8-6-5-7-11(12)14(17)15-10-9-13(16)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3074 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.5259	SlogP: 1.7683	Reactive groups: 1

Topological Properties
Globularity: 0.0121345	Sterimol/B1: 1.969	Sterimol/B2: 2.37836	Sterimol/B3: 2.37851
Sterimol/B4: 8.6781	Sterimol/L: 17.357

Surface and Volume Properties
Accessible surface: 545.053	Positive charged surface: 379.888	Negative charged surface: 165.164	Volume: 262
Hydrophobic surface: 421.678	Hydrophilic surface: 123.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.