MMsINC Database Search


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MMsINC code: MMs01939394

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCc1ccc([N+](=O)[O-])cc1)cc2O

InChI:

InChI=1/C21H15NO6/c1-12-3-2-4-16-20(24)19-17(23)9-15(10-18(19)28-21(12)16)27-11-13-5-7-14(8-6-13)22(25)26/h2-10,23H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.102 kcal/mol

Physical Properties
Molecular Weight: 377.352 g/mol	logS: -6.41367	SlogP: 4.79092	Reactive groups: 0

Topological Properties
Globularity: 0.0314906	Sterimol/B1: 2.08601	Sterimol/B2: 3.46667	Sterimol/B3: 3.8083
Sterimol/B4: 8.46479	Sterimol/L: 19.6973

Surface and Volume Properties
Accessible surface: 617.433	Positive charged surface: 322.009	Negative charged surface: 295.424	Volume: 333.5
Hydrophobic surface: 452.13	Hydrophilic surface: 165.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.