MMsINC Database Search


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MMsINC code: MMs01487408

Type: Neutral
Formula: C₂₀H₂₁NO₈

SMILES:

O(CC)c1ccc(cc1COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C(=O)C

InChI:

InChI=1/C20H21NO8/c1-5-28-17-7-6-13(12(2)22)8-14(17)11-29-20(23)15-9-18(26-3)19(27-4)10-16(15)21(24)25/h6-10H,5,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.983 kcal/mol

Physical Properties
Molecular Weight: 403.387 g/mol	logS: -5.11536	SlogP: 3.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0902685	Sterimol/B1: 2.12624	Sterimol/B2: 4.1583	Sterimol/B3: 4.90048
Sterimol/B4: 10.2831	Sterimol/L: 17.9259

Surface and Volume Properties
Accessible surface: 690.127	Positive charged surface: 447.785	Negative charged surface: 242.342	Volume: 362
Hydrophobic surface: 507.946	Hydrophilic surface: 182.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.