MMsINC Database Search


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MMsINC code: MMs01197332

Type: Neutral
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1ccccc1C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17NO3/c1-22-17-9-5-3-7-13(17)14(10-18(20)21)15-11-19-16-8-4-2-6-12(15)16/h2-9,11,14,19H,10H2,1H3,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2652 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.54086	SlogP: 2.4484	Reactive groups: 0

Topological Properties
Globularity: 0.333143	Sterimol/B1: 2.38449	Sterimol/B2: 3.7766	Sterimol/B3: 6.17137
Sterimol/B4: 6.90215	Sterimol/L: 11.9211

Surface and Volume Properties
Accessible surface: 511.938	Positive charged surface: 292.456	Negative charged surface: 215.735	Volume: 286.75
Hydrophobic surface: 392.381	Hydrophilic surface: 119.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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

MMs01197333
COMGENEX-ZINC06734762