MMsINC Database Search


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MMsINC code: MMs02775268

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(c1cc(OCc2ccc(cc2)C(=O)C)ccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H17NO5/c1-15(23)17-7-5-16(6-8-17)14-26-20-3-2-4-21(13-20)27-19-11-9-18(10-12-19)22(24)25/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.883 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -6.08837	SlogP: 5.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0375437	Sterimol/B1: 2.68244	Sterimol/B2: 2.89346	Sterimol/B3: 4.69524
Sterimol/B4: 5.12836	Sterimol/L: 21.6689

Surface and Volume Properties
Accessible surface: 634.114	Positive charged surface: 315.964	Negative charged surface: 318.15	Volume: 337.5
Hydrophobic surface: 503.411	Hydrophilic surface: 130.703

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.