MMsINC Database Search


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MMsINC code: MMs01426812

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

o1c2c(cc(OCC)cc2)c(C)c1C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C19H17NO6/c1-3-24-15-7-8-17-16(10-15)12(2)18(26-17)19(21)25-11-13-5-4-6-14(9-13)20(22)23/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5718 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -6.46105	SlogP: 4.67152	Reactive groups: 0

Topological Properties
Globularity: 0.0424593	Sterimol/B1: 3.50228	Sterimol/B2: 4.26845	Sterimol/B3: 4.69206
Sterimol/B4: 6.30779	Sterimol/L: 19.5937

Surface and Volume Properties
Accessible surface: 635.496	Positive charged surface: 348.588	Negative charged surface: 280.93	Volume: 323.375
Hydrophobic surface: 473.163	Hydrophilic surface: 162.333

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.