MMsINC Database Search


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MMsINC code: MMs00608458

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O1C(Nc2ccc(O)cc2)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C16H15NO5/c1-20-12-8-7-11-13(14(12)21-2)16(19)22-15(11)17-9-3-5-10(18)6-4-9/h3-8,15,17-18H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6649 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.09935	SlogP: 2.786	Reactive groups: 0

Topological Properties
Globularity: 0.0476761	Sterimol/B1: 2.19593	Sterimol/B2: 3.05854	Sterimol/B3: 3.66273
Sterimol/B4: 7.3339	Sterimol/L: 16.3287

Surface and Volume Properties
Accessible surface: 530.841	Positive charged surface: 362.553	Negative charged surface: 168.288	Volume: 274.375
Hydrophobic surface: 391.773	Hydrophilic surface: 139.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.