MMsINC Database Search


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MMsINC code: MMs02228647

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C)c1cc(\C=C(\C(O)=O)/c2ccccc2C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H17NO6/c1-11-6-4-5-7-13(11)14(18(20)21)8-12-9-16(24-2)17(25-3)10-15(12)19(22)23/h4-10H,1-3H3,(H,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.677 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -5.0025	SlogP: 3.54562	Reactive groups: 0

Topological Properties
Globularity: 0.0634106	Sterimol/B1: 2.33589	Sterimol/B2: 3.984	Sterimol/B3: 5.05208
Sterimol/B4: 7.56447	Sterimol/L: 16.4712

Surface and Volume Properties
Accessible surface: 554.809	Positive charged surface: 350.943	Negative charged surface: 203.866	Volume: 309.25
Hydrophobic surface: 411.083	Hydrophilic surface: 143.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02228648
NCID-ZINC01567613