MMsINC Database Search


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MMsINC code: MMs01791406

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1cc2CC(CNc2cc1OC)C(O)=O

InChI:

InChI=1/C12H15NO4/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2/h4-5,8,13H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0237 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.21829	SlogP: 1.37257	Reactive groups: 0

Topological Properties
Globularity: 0.0357238	Sterimol/B1: 2.06545	Sterimol/B2: 2.91551	Sterimol/B3: 2.96399
Sterimol/B4: 7.49777	Sterimol/L: 13.6347

Surface and Volume Properties
Accessible surface: 450.793	Positive charged surface: 356.601	Negative charged surface: 94.1919	Volume: 220.25
Hydrophobic surface: 309.563	Hydrophilic surface: 141.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01791407
IBS-ZINC02125838