MMsINC Database Search


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MMsINC code: MMs03872250

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COCC

InChI:

InChI=1/C12H17NO4/c1-4-17-8-12(14)13-10-6-5-9(15-2)7-11(10)16-3/h5-7H,4,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2831 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -2.15758	SlogP: 1.6788	Reactive groups: 0

Topological Properties
Globularity: 0.0260858	Sterimol/B1: 2.52669	Sterimol/B2: 3.40182	Sterimol/B3: 3.44688
Sterimol/B4: 6.99615	Sterimol/L: 16.077

Surface and Volume Properties
Accessible surface: 506.458	Positive charged surface: 401.593	Negative charged surface: 104.865	Volume: 234.625
Hydrophobic surface: 413.462	Hydrophilic surface: 92.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.