MMsINC Database Search


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MMsINC code: MMs02263372

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C14H19NO4/c1-14(2,3)19-13(17)15-9-12(16)18-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.586 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.99763	SlogP: 2.5209	Reactive groups: 1

Topological Properties
Globularity: 0.0468083	Sterimol/B1: 2.18911	Sterimol/B2: 2.37807	Sterimol/B3: 4.58822
Sterimol/B4: 4.8711	Sterimol/L: 18.0778

Surface and Volume Properties
Accessible surface: 542.181	Positive charged surface: 351.309	Negative charged surface: 190.872	Volume: 264.5
Hydrophobic surface: 388.165	Hydrophilic surface: 154.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.