MMsINC Database Search


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MMsINC code: MMs01381174

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C22H19NO6/c1-27-21-13-18(9-12-20(21)28-14-16-5-3-2-4-6-16)22(24)29-15-17-7-10-19(11-8-17)23(25)26/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.356 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -6.1934	SlogP: 5.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0434099	Sterimol/B1: 2.10499	Sterimol/B2: 3.61826	Sterimol/B3: 3.61904
Sterimol/B4: 9.45266	Sterimol/L: 20.5805

Surface and Volume Properties
Accessible surface: 703.463	Positive charged surface: 391.012	Negative charged surface: 312.451	Volume: 367.125
Hydrophobic surface: 560.479	Hydrophilic surface: 142.984

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.