MMsINC Database Search


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MMsINC code: MMs00634229

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCc1ccc([N+](=O)[O-])cc1)c2

InChI:

InChI=1/C18H17NO6/c1-18(2)9-15(21)17-14(20)7-13(8-16(17)25-18)24-10-11-3-5-12(6-4-11)19(22)23/h3-8,20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.866 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.67191	SlogP: 3.8896	Reactive groups: 0

Topological Properties
Globularity: 0.0557044	Sterimol/B1: 2.18434	Sterimol/B2: 3.67033	Sterimol/B3: 5.04454
Sterimol/B4: 5.98127	Sterimol/L: 18.0132

Surface and Volume Properties
Accessible surface: 579.218	Positive charged surface: 309.137	Negative charged surface: 270.081	Volume: 304.375
Hydrophobic surface: 373.616	Hydrophilic surface: 205.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.