MMsINC Database Search


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MMsINC code: MMs03068385

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H17NO4/c1-22-11-7-8-15-13(9-11)14(10-17(20)21)18(19-15)12-5-3-4-6-16(12)23-2/h3-9,19H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0306 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.20159	SlogP: 3.47917	Reactive groups: 0

Topological Properties
Globularity: 0.0876517	Sterimol/B1: 3.78273	Sterimol/B2: 3.78428	Sterimol/B3: 5.09342
Sterimol/B4: 5.17664	Sterimol/L: 15.913

Surface and Volume Properties
Accessible surface: 531.683	Positive charged surface: 361.632	Negative charged surface: 165.865	Volume: 294.375
Hydrophobic surface: 433.206	Hydrophilic surface: 98.477

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: no related molecules available.