MMsINC Database Search


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MMsINC code: MMs02356081

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(=O)C(NCCC(OCC)=O)Cc1ccccc1)CC

InChI:

InChI=1/C16H23NO4/c1-3-20-15(18)10-11-17-14(16(19)21-4-2)12-13-8-6-5-7-9-13/h5-9,14,17H,3-4,10-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.621 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.53953	SlogP: 1.70357	Reactive groups: 1

Topological Properties
Globularity: 0.0710735	Sterimol/B1: 3.49772	Sterimol/B2: 3.72489	Sterimol/B3: 5.27033
Sterimol/B4: 8.15556	Sterimol/L: 16.4432

Surface and Volume Properties
Accessible surface: 604.516	Positive charged surface: 414.447	Negative charged surface: 190.069	Volume: 300.375
Hydrophobic surface: 483.31	Hydrophilic surface: 121.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.