MMsINC Database Search


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MMsINC code: MMs01655043

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

o1cc(c2c1cc1CCCc1c2)CC(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C20H17NO5/c22-20(26-11-13-4-6-17(7-5-13)21(23)24)10-16-12-25-19-9-15-3-1-2-14(15)8-18(16)19/h4-9,12H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1292 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -7.19256	SlogP: 4.38191	Reactive groups: 1

Topological Properties
Globularity: 0.0266952	Sterimol/B1: 2.88817	Sterimol/B2: 3.09242	Sterimol/B3: 3.62985
Sterimol/B4: 6.9691	Sterimol/L: 19.454

Surface and Volume Properties
Accessible surface: 617.674	Positive charged surface: 338.758	Negative charged surface: 275.846	Volume: 320.5
Hydrophobic surface: 486.137	Hydrophilic surface: 131.537

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.