MMsINC Database Search


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MMsINC code: MMs01441047

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O1c2cc(ccc2OC1)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C18H16N2O8/c1-10(28-18(22)11-3-5-15-16(7-11)27-9-26-15)17(21)19-13-8-12(20(23)24)4-6-14(13)25-2/h3-8,10H,9H2,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.096 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.88596	SlogP: 2.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0237563	Sterimol/B1: 2.38768	Sterimol/B2: 2.60711	Sterimol/B3: 3.71475
Sterimol/B4: 8.77823	Sterimol/L: 18.8882

Surface and Volume Properties
Accessible surface: 635.063	Positive charged surface: 373.721	Negative charged surface: 261.342	Volume: 330.5
Hydrophobic surface: 407.633	Hydrophilic surface: 227.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.