MMsINC Database Search


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MMsINC code: MMs00798868

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1ccccc1C

InChI:

InChI=1/C17H17NO4/c1-12-4-2-3-5-15(12)22-11-16(19)18-14-8-6-13(7-9-14)10-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0064 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.62303	SlogP: 2.63959	Reactive groups: 0

Topological Properties
Globularity: 0.0198027	Sterimol/B1: 2.0246	Sterimol/B2: 2.68992	Sterimol/B3: 3.55571
Sterimol/B4: 6.54145	Sterimol/L: 19.1639

Surface and Volume Properties
Accessible surface: 562.904	Positive charged surface: 345.871	Negative charged surface: 217.033	Volume: 286.25
Hydrophobic surface: 421.486	Hydrophilic surface: 141.418

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00798869
CHEMBRIDGE-ZINC04841638