MMsINC Database Search


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MMsINC code: MMs00160231

Type: Ionized
Formula: C₂₂H₁₆NO₆-

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C\Nc2ccc(cc2)C(=O)[O-])\C(=O)C1(C
)C

InChI:

InChI=1/C22H17NO6/c1-22(2)20(25)15(11-23-14-7-3-13(4-8-14)21(26)27)18-16(29-22)9-5-12-6-10-17(24)28-19(12)18/h3-11,23H,1-2H3,(H,26,27)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.989 kcal/mol

Physical Properties
Molecular Weight: 390.371 g/mol	logS: -6.03236	SlogP: 2.1754	Reactive groups: 1

Topological Properties
Globularity: 0.0591791	Sterimol/B1: 2.28308	Sterimol/B2: 2.91914	Sterimol/B3: 4.26328
Sterimol/B4: 10.3911	Sterimol/L: 16.3078

Surface and Volume Properties
Accessible surface: 615.094	Positive charged surface: 298.996	Negative charged surface: 316.098	Volume: 349.875
Hydrophobic surface: 411.967	Hydrophilic surface: 203.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00160228
ASINEX-ZINC00780329