MMsINC Database Search


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MMsINC code: MMs03189913

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O(Cc1ccc(cc1)C=C)c1ccc(cc1)COC(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C23H19NO6/c1-2-17-3-5-18(6-4-17)15-28-21-11-7-19(8-12-21)16-29-23(25)30-22-13-9-20(10-14-22)24(26)27/h2-14H,1,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.578 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -7.28096	SlogP: 6.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0248005	Sterimol/B1: 2.30744	Sterimol/B2: 2.3566	Sterimol/B3: 4.72112
Sterimol/B4: 5.17915	Sterimol/L: 25.6429

Surface and Volume Properties
Accessible surface: 728.644	Positive charged surface: 356.436	Negative charged surface: 372.208	Volume: 375.875
Hydrophobic surface: 543.101	Hydrophilic surface: 185.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.