MMsINC Database Search


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MMsINC code: MMs00795019

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H15NO5/c1-21-12-6-7-13(14(9-12)22-2)15(18)17-11-5-3-4-10(8-11)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2894 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.42503	SlogP: 2.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0293245	Sterimol/B1: 2.53133	Sterimol/B2: 2.97693	Sterimol/B3: 3.5221
Sterimol/B4: 7.28867	Sterimol/L: 16.7164

Surface and Volume Properties
Accessible surface: 542.077	Positive charged surface: 366.306	Negative charged surface: 175.77	Volume: 275.75
Hydrophobic surface: 398.558	Hydrophilic surface: 143.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00795020
CHEMBRIDGE-ZINC04832361