MMsINC Database Search


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MMsINC code: MMs01604142

Type: Neutral
Formula: C₂₀H₁₈N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)N1CCc2c(C1)cccc2)=O

InChI:

InChI=1/C20H18N2O7/c23-19(21-6-5-13-3-1-2-4-14(13)11-21)12-29-20(24)15-9-17-18(28-8-7-27-17)10-16(15)22(25)26/h1-4,9-10H,5-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.002 kcal/mol

Physical Properties
Molecular Weight: 398.371 g/mol	logS: -4.82479	SlogP: 2.37407	Reactive groups: 0

Topological Properties
Globularity: 0.0516098	Sterimol/B1: 2.40032	Sterimol/B2: 4.28008	Sterimol/B3: 5.70859
Sterimol/B4: 6.20598	Sterimol/L: 19.4475

Surface and Volume Properties
Accessible surface: 640.924	Positive charged surface: 396.395	Negative charged surface: 244.529	Volume: 345
Hydrophobic surface: 486.528	Hydrophilic surface: 154.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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.