MMsINC Database Search


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MMsINC code: MMs02993628

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCOC

InChI:

InChI=1/C12H17NO4/c1-15-8-7-13-12(14)11-9(16-2)5-4-6-10(11)17-3/h4-6H,7-8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3453 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.77441	SlogP: 1.08	Reactive groups: 0

Topological Properties
Globularity: 0.120022	Sterimol/B1: 2.26109	Sterimol/B2: 5.47624	Sterimol/B3: 5.54724
Sterimol/B4: 6.23891	Sterimol/L: 13.2548

Surface and Volume Properties
Accessible surface: 496.973	Positive charged surface: 409.003	Negative charged surface: 87.9697	Volume: 234.125
Hydrophobic surface: 441.169	Hydrophilic surface: 55.804

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.