MMsINC Database Search


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MMsINC code: MMs02228648

Type: Ionized
Formula: C₁₈H₁₆NO₆-

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)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.038 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -5.26295	SlogP: 2.21092	Reactive groups: 0

Topological Properties
Globularity: 0.0797665	Sterimol/B1: 2.32135	Sterimol/B2: 3.77442	Sterimol/B3: 5.72622
Sterimol/B4: 7.24908	Sterimol/L: 16.6052

Surface and Volume Properties
Accessible surface: 567.361	Positive charged surface: 327.238	Negative charged surface: 240.123	Volume: 313
Hydrophobic surface: 419.99	Hydrophilic surface: 147.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02228647
NCID-ZINC01567613