MMsINC Database Search


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MMsINC code: MMs00165955

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(c1ccc(cc1)C(Oc1cc(C)c(cc1)C)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H17NO5/c1-14-3-8-20(13-15(14)2)27-21(23)16-4-9-18(10-5-16)26-19-11-6-17(7-12-19)22(24)25/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.729 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -7.01972	SlogP: 5.22314	Reactive groups: 0

Topological Properties
Globularity: 0.0301202	Sterimol/B1: 3.31915	Sterimol/B2: 3.97615	Sterimol/B3: 4.25069
Sterimol/B4: 5.13306	Sterimol/L: 20.4708

Surface and Volume Properties
Accessible surface: 639.052	Positive charged surface: 315.212	Negative charged surface: 323.84	Volume: 337.375
Hydrophobic surface: 525.55	Hydrophilic surface: 113.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.