MMsINC Database Search


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MMsINC code: MMs02481318

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O1c2cc(\C=C(/C(O)=O)\c3ccccc3C)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C17H13NO6/c1-10-4-2-3-5-12(10)13(17(19)20)6-11-7-15-16(24-9-23-15)8-14(11)18(21)22/h2-8H,9H2,1H3,(H,19,20)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.717 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -4.85684	SlogP: 3.25712	Reactive groups: 0

Topological Properties
Globularity: 0.249973	Sterimol/B1: 2.0322	Sterimol/B2: 3.95091	Sterimol/B3: 6.60041
Sterimol/B4: 6.85718	Sterimol/L: 12.3377

Surface and Volume Properties
Accessible surface: 510.209	Positive charged surface: 282.051	Negative charged surface: 228.158	Volume: 281.125
Hydrophobic surface: 304.351	Hydrophilic surface: 205.858

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

MMs02481319
NCID-ZINC05639504