MMsINC Database Search


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MMsINC code: MMs00164365

Type: Neutral
Formula: C₂₀H₁₅NO₇

SMILES:

O1c2c(C=C(C(OC(C(=O)c3ccc(cc3)C)C)=O)C1=O)cc([N+](=O)[O-])cc
2

InChI:

InChI=1/C20H15NO7/c1-11-3-5-13(6-4-11)18(22)12(2)27-19(23)16-10-14-9-15(21(25)26)7-8-17(14)28-20(16)24/h3-10,12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.683 kcal/mol

Physical Properties
Molecular Weight: 381.34 g/mol	logS: -6.87937	SlogP: 3.02022	Reactive groups: 0

Topological Properties
Globularity: 0.0345248	Sterimol/B1: 2.19905	Sterimol/B2: 3.82296	Sterimol/B3: 4.85484
Sterimol/B4: 5.4759	Sterimol/L: 20.9754

Surface and Volume Properties
Accessible surface: 625.316	Positive charged surface: 292.577	Negative charged surface: 332.739	Volume: 331.125
Hydrophobic surface: 407.451	Hydrophilic surface: 217.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.