MMsINC Database Search


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MMsINC code: MMs02129445

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2c(ccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)CC1(C)C

InChI:

InChI=1/C18H17NO5/c1-18(2)10-16(20)15-8-7-14(9-17(15)24-18)23-11-12-3-5-13(6-4-12)19(21)22/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2049 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.03386	SlogP: 4.184	Reactive groups: 0

Topological Properties
Globularity: 0.0545502	Sterimol/B1: 2.46984	Sterimol/B2: 2.91031	Sterimol/B3: 4.32375
Sterimol/B4: 6.52284	Sterimol/L: 18.0242

Surface and Volume Properties
Accessible surface: 566.232	Positive charged surface: 294.382	Negative charged surface: 271.85	Volume: 298.375
Hydrophobic surface: 396.718	Hydrophilic surface: 169.514

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.